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The isothermal section of the phase diagram of Gd-Mn-Ga (≤50 at.%Ga) ternary system at 873K Calphad (IF 2.4) Pub Date : 2024-03-13 Qian Wang, Wei He, Tonghan Yang, Yifei Bi, Yunxiang Yang, Chongjiang Li, Changzhong Liao
The phase diagram of the Gd-Mn-Ga ternary system is a very important tool for the exploration and development of rare earth Heusler alloys with excellent physical properties, such as magnetic properties, half-metallic properties, ferromagnetic shape memory effect, magnetocaloric effect, ect. In this study, the alloy samples were prepared using a vacuum arc melting furnace, and the 873 K isothermal
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Thermodynamic modeling of the Ti–Al–V system over the entire composition and a wide temperature range Calphad (IF 2.4) Pub Date : 2024-03-12 Kuizhang Li, Guodong Fan, Weisen Zheng, Jingya Wang
Ti–Al–V alloys have received considerable attention owing to their excellent high-temperature mechanical properties. After conducting a critical review of the available experimental data for the ternary Ti–Al–V system, a thermodynamic assessment of the system was carried out over the entire composition and a wide temperature range utilizing the CALPHAD method. The extensive homogeneity ranges of the
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Metallurgical performance of Ca3TiFe2O8 Calphad (IF 2.4) Pub Date : 2024-03-11 Yongda Li, Gang Li, Ningyu Zhang, Guishang Pei, Yuxiao Xue, Xuewei Lv
CaTiFeO (abbreviated as CTF), which is a significant mineral phase in the sinter of titanium-containing iron ore, was successfully prepared by solid-state reaction (calcined at 1553 K for 24 h) by using analytical reagents in this study. The metallurgical performance (melting performance and reduction behavior) was systemically characterized and the enthalpy change data of CTF was tested. The results
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The effect of carbon vacancy on the properties of ZrC by MEAM potentials Calphad (IF 2.4) Pub Date : 2024-03-08 Yifang Ouyang, Meiling Xiong, Kuixin Lin, Yulu Zhou, Hongmei Chen, Xiaoma Tao, Qing Peng, Yong Du
A novel second-nearest-neighbor (2NN) modified embedded atom method (MEAM) potential for Zr–C system has been developed. The lattice constants, formation enthalpy, mechanical properties of stoichiometric ZrC have been reproduced. The melting point from the new 2NN-MEAM potential is 3436 K, which is coincident with the experimental melting point, ∼3530 K. The properties of sub-stoichiometric ZrC with
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Heat capacity and enthalpy of palladium: A critical analysis of experimental information Calphad (IF 2.4) Pub Date : 2024-03-01 María L. Alí, Susana B. Ramos, A. Fernández Guillermet
A description of the thermodynamic properties of FCC Pd above room temperature was developed by Dinsdale (1991) by relying on the heat capacity () measurements by Vollmer and Kohlhaas (1969). A subsequent assessment by Arblaster (1995) relied upon a combination of the enthalpy measurements by Cordfunke and Konings (1989) with the data reported by Miiller and Cezairliyan (1980). For temperatures in
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Thermodynamic assessment of the Ta–Ge system supported by ab initio calculations Calphad (IF 2.4) Pub Date : 2024-02-28 Antonio Augusto Araujo Pinto da Silva, Pedro Pires Ferreira, Thiago Trevizam Dorini, Gilberto Carvalho Coelho, Carlos Angelo Nunes, Luiz Tadeu Fernandes Eleno
The Ta–Ge system was thermodynamically modeled for the first time using the CALPHAD method incorporating both literature-derived phase equilibria data and new enthalpy of formation values for the intermetallic compounds. Density Functional Theory (DFT) calculations were employed to accurately determine enthalpy of formation values for key Ta–Ge compounds. The stable intermetallic phases (i.e., αTaGe
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Measurement of the sub-solidus phase relation of CaO-Nb2O5-TiO2 system at 1300 °C and thermodynamic assessment of G(Ca4Ti3O10) and G(CaTi2O4) Calphad (IF 2.4) Pub Date : 2024-02-21 Chengjun Liu, Zhilong Sun, Jiyu Qiu, Guojie Huo, Wenjie Li
In the current work, the phase equilibrium of the CaO-NbO-TiO system in different atmospheres was investigated through high-temperature experiments. In air atmosphere, a total of 9 phase fields were determined: 5 three-phase fields(CaO·NbO+5NbO·2TiO+NbO·TiO, CaNbO-NbO·TiO-TiO, CaO·NbO+3CaO·NbO·3TiO+TiO, CaO·TiO+3CaO·NbO·3TiO+TiO, CaNbO-CaTiO-(Ca,Nb,Ti)O), 3 two-phase fields(CaTiO+TiO, CaTiO+4CaO·NbO
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Role of Cr in Mn-rich precipitates for Al–Mn–Cr–Zr-based alloys tailored for additive manufacturing Calphad (IF 2.4) Pub Date : 2024-02-19 B. Mehta, K. Frisk, L. Nyborg
Novel alloy concepts enabled via additive manufacturing processes have opened up the possibility of tailoring properties beyond the scope of conventional casting and powder metallurgy processes. The authors have previously presented a novel Al–Mn–Cr–Zr-based alloy system containing three times the equilibrium amounts of Mn and Zr. The alloys were produced via a powder bed fusion-laser beam (PBF-LB)
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High-throughput determination of diffusivities and atomic mobilities for the Ni–Si–V fcc phase Calphad (IF 2.4) Pub Date : 2024-02-07 Hui Yang, Shipeng Huang, Huixin Liu, Xiangyang Yin, Peiqiong Zhou, Qianhui Min, Shiyi Wen, Yuling Liu, Changfa Du, Dewen Tang, Yong Du
Diffusion study of the Ni–Si–V system is significant for the establishment of kinetic database of Ni-based alloys. In this work, the diffusion couple experiment combined with the numerical inverse method was adopted to evaluate the diffusivities and atomic mobilities for the Ni–Si–V fcc phase with high throughput. We prepared 12 fcc Ni–Si–V diffusion couples, which were annealed at 1273, 1373 and 1473 K
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Phase-field simulation of core-rim structure at the early sintering stage in TiC-WC-Ni cermet Calphad (IF 2.4) Pub Date : 2024-02-06 Yiqi Guan, Qi Huang, Yingbiao Peng, Xi Liu, Yi Kong, Hong Mao, Yong Du
Understanding the formation mechanism of core-rim structure in TiC-based cermets is essential for optimizing their mechanical properties, such as strength and toughness. In this work, the formation process of core-rim structure in TiC-WC-Ni cermet at the early sintering stage was investigated by means of the multiphase and phase-concentration modeling framework coupled with CALPHAD (CALculation of
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Thermodynamic modeling of the Mo–Pt system based on the NACEF approach Calphad (IF 2.4) Pub Date : 2024-01-26 J.-M. Fiorani, M. Siblani, J.-M. Joubert, C. Barreteau, J.-C. Crivello, N. David, M. Vilasi
The present work reports on a thermodynamic modeling of the Mo–Pt system using a combined first-principles/CALPHAD approach. First-Principles (FP) calculations are performed to obtain the enthalpies of formation for the four ordered phases of the system (15, 19, 0 and MoPt) at 0 K. The liquid, bcc, fcc and hcp phases have been modeled as substitutional solutions where the excess term is in the form
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Liquidus projection of the Al–V–Zr system Calphad (IF 2.4) Pub Date : 2024-01-25 Denis Felipe Barros, Chaia Nabil, Júlio César Pereira dos Santos, Danilo Alencar Abreu, Caio Simão Barros, Vitória Melo Silveira, Carlos Angelo Nunes, Gilberto Carvalho Coelho
Phase equilibria knowledge on the Al–V–Zr system has an important role for designing low-density Al-containing refractory multi-principal element alloys. In order to contribute to the literature data related to this system, the projection of the Al–V–Zr ternary system was experimentally investigated in this work by microstructural characterization of as-cast alloys. Sixty alloys were produced in an
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The composition dependences of thermodynamic, dynamic and structural properties of Al–Ni melts Calphad (IF 2.4) Pub Date : 2024-01-17 Jiayin Li, Guoqing Zhao, Hao Li, Jingyu Qin
We performed molecular dynamic simulations to investigate the thermodynamic, dynamic, and structural properties of Al–Ni melts at 2033 K. The calculated enthalpies of mixing exhibit a strong compositional dependence, and the relationship between chemical short-range order and thermodynamic mixing quantities is effectively described by the modified regular solution model. Furthermore, the self-diffusion
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First principles calculation of composition dependence tracer and interdiffusion with phase change in γ/γ′ superalloy: A case study of Ir/Ir3Nb Calphad (IF 2.4) Pub Date : 2024-01-17 Haiyu Luo, Wensheng Liu, Haoran Gong, Chaoping Liang
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Contribution to the Ti–Co–Sn system Calphad (IF 2.4) Pub Date : 2024-01-16 I. Fartushna, M. Bulanova, A. Samelyuk, M. Bega, Y. Kuzmenko, J.-C. Tedenac
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Phase transformation and equation of state in Ti–45Al alloy under high pressure Calphad (IF 2.4) Pub Date : 2024-01-05 Xi Li, Ruixiang Zhu, Jinghua Xin, Minsi Luo, Shun-Li Shang, Zi-Kui Liu, Chongshan Yin, Ken-Ichi Funakoshi, Rian Johannes Dippenaar, Yuji Higo, Ayumi Shiro, Mark Reid, Takahisa Shobu, Koichi Akita, Wei-Bing Zhang, Klaus-Dieter Liss
The phase transformations and pressure-volume dependencies of the Ti–45Al alloy with respect to pressure have been investigated by means of observation using multi anvil-type high-pressure devices and synchrotron radiation. Under hydrostatic compression from 0 to 10.1 GPa, about 2.3 vol % of γ transforms continuously to α. Lattice parameters as well as volume fractions of these two phases have been
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Al–Ni–Ti thermodynamic database from first-principles calculations Calphad (IF 2.4) Pub Date : 2024-01-05 Arkapol Saengdeejing, Ryoji Sahara, Yoshiaki Toda
First-principles calculations have increasingly become an essential tool for providing additional thermodynamic data for assessing thermodynamic databases using the CALPHAD methodology. As computational power increases and becomes easily accessible, first-principles calculation results have become more presented along with the experimental procedures to determine the thermochemical properties of the
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Experimental investigation and thermodynamic evaluation of the C–Fe–Zr ternary system Calphad (IF 2.4) Pub Date : 2024-01-01 Yueshan Jiang, Junxiong Wang, Yanlin He, Xin Xu, Weisen Zheng, Jianlei Zhang, Rendong Liu
Phase relations in the C–Fe–Zr ternary system were investigated using the experimental data obtained through the combination of X-ray diffraction (XRD), scanning electron microscopy (SEM), and electron probe microanalysis (EPMA) techniques. Isothermal sections of the C–Fe–Zr system were experimentally determined at 1173 K, 1273 K, 1373 K, and 1473 K, and no ternary compound was found in this system
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Experimental investigation and kinetic analysis of Al–Zn–Mg alloy coating Calphad (IF 2.4) Pub Date : 2023-12-28 Chengliang Xu, Huaxiang Teng, Yun Han, Guangrui Jiang, Huasai Liu, Yanhui Hu
The hot-dip 55 wt%Al–Zn-1.6 wt%Si-(0–3)wt.%Mg alloy coatings were experimentally investigated, and the solidification behaviors and hot cracking susceptibility were simulated by means of CALPHAD (CALculation of PHAse Diagrams) method. The scanning electron microscopy (SEM), electron probe micro-analyzer (EPMA) and glow discharge spectrometer method (GDS) were utilized to determine the microstructures
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hP8-to-cP4 structural transition in Ni3In compounds at high temperature and pressure: Theoretical assessment of compression and phase stability information Calphad (IF 2.4) Pub Date : 2023-12-27 Dalía S. Bertoldi, Susana B. Ramos, A. Fernández Guillermet
According to Webb et al. (1986) by heating the NiIn (hP8) compound at 800–1200 under a pressure () of 6.5 GPa, a cP4 phase was formed, which reverted to hP8 when annealed at low pressure. A striking X-ray result is that the atomic volume () of cP4 was higher than that of hP8. Webb et al. determined the versus relations in samples quenched to room temperature and reported that the compressibility of
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Atomic mobilities, diffusion coefficients, and kinetic coefficients in Ti-rich Ti–Mo–Nb system Calphad (IF 2.4) Pub Date : 2023-12-22 Weimin Chen, Lei Qu, Yongnan Xiong, Xing Luo, Fuxing Yin
Diffusion coefficient is an important physical property to control the microstructure, thus the establishment of atomic mobility databank for Ti-based alloy systems is vital to the design of novel Ti alloys. In the present work, ternary Ti–Mo–Nb diffusion couples within the single bcc phase were prepared and measured after annealing at 1273 K for 25 h, and interdiffusion coefficients of bcc Ti–Mo–Nb
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Thermodynamic description of the La–Co–Fe and Ce–Co–Fe ternary systems Calphad (IF 2.4) Pub Date : 2023-12-16 X.Y. Liu, P.P. Liu, C. Tan, S.Y. Yang, Y.C. Bai, J. Wang, G.H. Rao, H.Y. Zhou
Based on the available experimental data reported in the literature, the La–Co and Ce–Co binary systems were re-assessed thermodynamically using the CALPHAD method in this work. The calculated phase diagrams and thermodynamic properties of the La–Co and Ce–Co binary systems are well consistent with the experimental results. Furthermore, the La–Co–Fe and Ce–Co–Fe ternary systems were calculated by combining
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A fully kinetic phase diagram-coupled multicomponent columnar-to-equiaxed grain transition model with an application to additive manufacturing Calphad (IF 2.4) Pub Date : 2023-12-03 Qiang Du, Mohammed M'Hamdi, Magnus Reiersen, Even Wilberg Hovig, Kai Zhang
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Study on the isothermal section at 1373K in the Fe–Mo–V system and atomic mobility of the V-rich bcc phase Calphad (IF 2.4) Pub Date : 2023-12-03 Daomin Ye, Xiaoqun Li, Cuiping Guo, Changrong Li, Zhenmin Du
To determine the homogeneity range of the bcc phase in the Fe–Mo–V system, the isothermal section of the Fe–Mo–V system at 1373 K was constructed by analyzing phase constituents of annealing samples using X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. Two groups of diffusion couples A and B with the terminal alloys located in the V-rich bcc phase region were prepared and
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Critical assessment of the data for Pure Cu from 0 K, using two-state model for the description of the liquid phase Calphad (IF 2.4) Pub Date : 2023-12-01 A.V. Khvan, I.A. Uspenskaya, N.M. Aristova
Critical assessment of the thermodynamic data for pure copper was carried using careful analysis of the existing experimental data. An extended Einstein model was used for the crystalline phase and the two state model was applied for the liquid phase. Special attention is paid in this work to the precise description of the following thermodynamic functions: , –, the melting temperature, and the entropy
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Thermodynamic data of a promising cathode material NaV6O15 and its synthesis/decomposition thermodynamic analysis Calphad (IF 2.4) Pub Date : 2023-11-27 Miao Liu, Xinyue Li, Kun Song, Hang Su, Rucheng Wang, Liwen Hu, Xuewei Lv, Yuntao Xin
Sodium-ion batteries have emerged as a promising alternative to lithium-ion batteries due to their lower cost and similar electrochemical properties. The development of high-capacity and long-life electrode materials is crucial for advancing sodium-ion battery research. A significant amount of research has been conducted on the electrochemical properties of NaV6O15, however, there remains a dearth
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Thermodynamic assessment of La–Fe–Si systems Calphad (IF 2.4) Pub Date : 2023-11-27 Enlang Feng, Kailin Huang, Jiang Wang, Fangyu Gan, Qingrong Yao, Zhao Lu, Qingkai Yang, Zhimao Lu, Zongning Chen, Caimin Huang, Qianxin Long, Huaiying Zhou, Liying Luo
The phase equilibria of the La–Fe–Si system were investigated using a combination of experimental and thermodynamic modeling methods. The isothermal cross-section of the La–Fe–Si ternary system in the (Fe, Si)-rich region at 1373 K was experimentally investigated using electron probe microanalysis (EPMA) and X-ray diffraction (XRD). Based on the experimental results and literature reports of the La–Fe–Si
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Measurement of liquidus in metal-rich region of lanthanoid-oxygen binary systems and the thermodynamic evaluation Calphad (IF 2.4) Pub Date : 2023-11-26 Ryota Nakazawa, Ayumi Itoh, Shintaro Yasui, Masaki Kurata, Yoshinao Kobayashi
In this study, the solubilities of oxygen in molten La, Gd, Tb, Ho, and Er metals were measured and the oxide phases in equilibrium with each of these lanthanoid metals were identified to systematically determine the liquidus of lanthanoid-oxygen systems in the metal-rich region. The molten lanthanoid metal and lanthanoid oxide pellets were equilibrated at 1573–1873 K and then quenched. The oxygen
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Thermodynamic database for multi-principal element alloys within the system Al–Co–Cr–Fe–Mn–Ni–C Calphad (IF 2.4) Pub Date : 2023-11-25 Bengt Hallstedt, Mehdi Noori, Fabian Kies, Felix Oppermann, Christian Haase
The development of multi-principal element alloys requires the navigation within a multi-dimensional composition space, which has proven to be challenging. Various methods to predict the state of an alloy, in particular if it is single-phase or not, have been tested with various success. The only approach that can consistently predict the constitution of an alloy, e.g. single-phase, multi-phase, intermetallics
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Experimental investigation and thermodynamic calculation of the Co–Zn–Zr ternary system Calphad (IF 2.4) Pub Date : 2023-11-25 Xuemei Ouyang, Xu Zhao, Che He, Fucheng Yin, Xinming Wang, Jingxian Hu
The phase equilibria of the Co–Zn–Zr ternary system were systematically studied by combining experimental analysis and thermodynamic modelling. The 450 °C isothermal section at the Zn-rich corner and the 600 °C isothermal section of Co–Zn–Zr system were studied by means of scanning electron microscopy, energy dispersive X-ray spectroscopy and X-ray diffraction. Seventeen and ten three-phase regions
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Phase composition and liquidus temperatures of the CaO–SiO2–MgO-13 wt%Al2O3–TiO2 system in reduction conditions Calphad (IF 2.4) Pub Date : 2023-11-22 Shuai Wang, Mao Chen, Baojun Zhao, Yufeng Guo, Jianfa Jing, Feng Chen, Lingzhi Yang
Effects of TiO2, binary basicity and MgO content on the liquidus temperatures of TiO2–CaO–SiO2–MgO–Al2O3 slags were experimentally studied in equilibrium with carbon. The experimental techniques include high temperature equilibration, quenching and Electron Probe X-ray Microanalysis (EPMA). It was found that the major primary phase in the composition range investigated is M3O5 (M = Ti, Mg, Al). The
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Calphad-Type Description of Sugar alcohols potential candidate as phase change material Calphad (IF 2.4) Pub Date : 2023-11-17 Mohamed Idbenali, Said Kardellass, M'barek Feddaoui, Najim Selhaoui
In this paper, the Sorbitol-Xylitol and Sorbitol-Erythritol two binary systems were computationally investigated. Experimental data including both phase diagrams and thermodynamic information are used as data supports in CALPHAD approach. Four binary phases that in the studied systems: (Erythritol), (Xylitol), (Sorbitol) and liquid are treated as substitution solution. The standard thermodynamic functions
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Diffusivities and atomic mobilities in bcc Ti–V–Mo alloys Calphad (IF 2.4) Pub Date : 2023-11-11 Hongyu Zhang, Ning Gao, Weimin Bai, Maohua Rong, Jiang Wang, Ligang Zhang, Libin Liu
In pursuit of a comprehensive exploration into the diffusion kinetics of bcc Ti–V–Mo alloys, sixteen sets of diffusion couples were prepared within the bcc phase of Ti–V–Mo alloys. These diffusion couples were subjected to annealing at 1373 K and 1473 K. Composition profiles were obtained by means of the electron probe micro-analysis technique (EPMA). The calculation of diffusivities in bcc Ti–V–Mo
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Experimental determination and high-throughput calculation of the interdiffusion coefficient matrix and atomic mobility in Ag-rich fcc Ag–Sn–Zn alloys Calphad (IF 2.4) Pub Date : 2023-11-11 Yafei Zhao, Xiaodong Zhu, Huixia Xu, Nan Li, Qin Li, Jing Zhong, Ning Ding, Long Liu, Kaiming Cheng, Jixue Zhou, Xitao Wang, Lijun Zhang
In this paper, 10 groups of ternary Ag–Sn–Zn diffusion couples were prepared under 873, 973 and 1073 K within the fcc single-phase region. The element distribution across the diffusional interface was measured by EPMA, and a high-throughput determination of atomic mobilities in Ag-rich fcc Ag–Sn–Zn alloys was performed by using HitDIC (High-Throughput Determination of Interdiffusion Coefficients, https://hitdic
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Interdiffusion behaviors and mechanical properties in Zr-Nb-Hf system Calphad (IF 2.4) Pub Date : 2023-11-04 Liyang Fang, Jun Wang, Chenran Xu, Xiancong He, Guanglong Xu, Xiaoma Tao, Yifang Ouyang, Yong Du
The diffusion behavior and mechanical properties of the Zr-Nb-Hf system were analyzed using diffusion couple technology and nanoindentation techniques. The diffusion couples were annealed at 1523 K for 24 h, and the compositional profile of the diffusion region was determined using electron probe microanalysis. The main diffusion coefficients, cross-diffusion coefficients, and impurity diffusion coefficients
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Thermodynamic assessment of the Cr–Mo–Si ternary system Calphad (IF 2.4) Pub Date : 2023-11-02 Hao Wu, Changrong Li, Cuiping Guo, Zhenmin Du
Based on the experimental isothermal sections at 1000 and 1200 °C and the liquidus projection from the measurements by the present authors, the Cr–Mo–Si ternary system is thermodynamically assessed using the CALculation of PHAse Diagram method (CALPHAD). The parameters of the thermodynamic descriptions of all the phases in the Cr–Mo–Si ternary system are optimized on the basis of the reported thermodynamic
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Efficient acquisition of interdiffusion coefficients matrices and atomic mobilities of fcc Co–Mn–Cr alloys by combining diffusion couple experiments and HitDIC software Calphad (IF 2.4) Pub Date : 2023-11-02 Qin Li, Jing Zhong, Xiaoke Wu, Hang Fu, Chunming Deng, Lijun Zhang
Reliable diffusivities and atomic mobilities of fcc Co–Mn–Cr alloys are the important keystones for establishing the accurate diffusion database for CoCrFeMnNi high-entropy alloys and other relevant alloys, but they are still missing in the literature. In this paper, diffusion couple experiments together with High-throughput Determination of Interdiffusion Coefficients (HitDIC) software were employed
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Experimental phase equilibria of the Mg–Sn–Ce ternary system at 800 K Calphad (IF 2.4) Pub Date : 2023-10-17 Cuiyun He, Ximin Chen, Ping Wang, Jingxian Wen
The phase equilibria of the Mg–Sn–Ce ternary system at 800 K were investigated by means of X-ray powder diffraction (XRD) and scanning electron microscope equipped with an energy dispersive spectrometer (SEM-EDS). Six stable ternary phases (τ1-τ6) and one suspected ternary compound (A2) were observed in the section. Three known ternary compounds τ1 (MgSnCe, Pnma, oP12), τ2 (MgSn2Ce, I-42m, tI32) and
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Revisiting the SGTE lattice stability of bcc aluminum Calphad (IF 2.4) Pub Date : 2023-10-12 Axel van de Walle, Sayan Samanta, Chiraag Nataraj, Siya Zhu, Hantong Chen, Helena Liu, Raymundo Arroyave
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Interest of the regular 2-state model for the description of unary liquids: Presentation of the formalism Calphad (IF 2.4) Pub Date : 2023-10-08 P. Benigni
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Phase equilibria in Zn–Nb–Ti ternary system at 600 and 450 °C Calphad (IF 2.4) Pub Date : 2023-10-07 Zhaohui Long, Jiafeng Li, Weiping Gong, Shan Yang, Fucheng Yin
In order to determine the isothermal sections of Zn–Nb–Ti ternary phase diagram at 600 and 450 °C, the equilibrated alloy method was adopted by using scanning electron microscopy, energy dispersive spectroscopy and X-ray diffraction. The experimental results show that there are seven and ten three-phase regions at the 600 and 450 °C isothermal sections, respectively. Besides, a continuous homogeneous
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Experimental study of diffusion coefficients and assessment of atomic mobilities in FCC Al–Cu–V alloys Calphad (IF 2.4) Pub Date : 2023-10-06 Yang Yang, David W. Christianson, Michele V. Manuel
With the increasing demand for high-temperature aluminum (Al) alloys, there is a need for fundamental kinetic information to guide their design and development. This study investigates the diffusion behavior of the FCC Al–Cu–V system and assesses the atomic mobility parameters. Diffusion couples were assembled and annealed at 530, 555, and 580 °C for 1500 h to facilitate solute diffusion. The concentration
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Development of a flexible quasi-harmonic-based approach for fast generation of self-consistent thermodynamic properties used in computational thermochemistry Calphad (IF 2.4) Pub Date : 2023-10-06 Javier Jofré, Aïmen E. Gheribi, Jean-Philippe Harvey
We present in this work a new formalism for the rapid and accurate evaluation of the thermodynamic properties of compounds and solid solution end-members which are required in the high-throughput computational thermochemistry discovery of new materials. The method is based on the Debye approximation and is fully thermodynamically self-consistent. It considers several energetic contributions, such as
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Thermodynamic descriptions of ternary Al–Si–Yb system and their application to understand solidification behaviors of Yb-modified Al–Si alloys Calphad (IF 2.4) Pub Date : 2023-09-29 Mingzong Zhang, Jianbao Gao, Wang Yi, Shenglan Yang, Shaoji Zhang, Zhao Lu, Enlang Feng, Liying Luo, Lijun Zhang
In this paper, thermodynamic descriptions of binary Si–Yb and ternary Al–Si-Yb system were assessed using the CALculation of PHAse Diagram (CALPHAD) technique, from which insights to the solidification behaviors of Yb-modified Al–Si alloys were attained. Firstly, all the experimental phase equilibria and thermodynamic properties in binary Si–Yb and ternary Al–Si-Yb systems were critically evaluated
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Phase equilibria and thermodynamic modeling of the Sn–S, Ag–S, and Sb–S systems Calphad (IF 2.4) Pub Date : 2023-09-30 Michael Bernhard, Won-Bum Park, Youn-Bae Kang
Critical evaluations and thermodynamic optimizations of the tin-sulfur (Sn–S), silver-sulfur (Ag–S), and antimony-sulfur (Sb–S) binary systems were carried out over the whole composition range. The Modified Quasichemical Model (MQM) in the pair approximation was applied for the liquid phase to consider the short-range-ordering (SRO) in the phase. The binary compounds SnS, Sn2S3, SnS2, Ag2S, and Sb2S3
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Experimental study and thermochemical assessment of the reciprocal system Li+, K+//Cl−, CO32− Calphad (IF 2.4) Pub Date : 2023-09-30 Jia Qi, Elena Yazhenskikh, Mirko Ziegner, Xin Zhao, Guixuan Wu, Michael Müller, Dmitry Sergeev
In this work a new thermodynamic dataset of the reciprocal system Li+, K+//Cl−, CO32− was generated by using Calphad method with FactSage. After collecting and analyzing the available thermodynamic data in the literature, experiments were designed to improve the comprehensiveness of the new database. Specifically, Differential Thermal Analysis (DTA) was used (1) to confirm the eutectic temperature
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High-throughput determination of interdiffusivity in fcc Cu-Al-Sn and Cu-Ni-Al-Sn alloys Calphad (IF 2.4) Pub Date : 2023-09-23 Ying Tang, Biao Zhang, Wenli Zhang, Jinkui Cai, Xiaoke Wu, Jing Zhong, Lijun Zhang, Xingchuan Xia, Jian Ding
In this paper, 6 Cu-Al-Sn ternary and 8 Cu-Ni-Al-Sn quaternary solid diffusion couples within single fcc phase from 1023 K to 1173 K were fabricated. Employing the measured concentration profiles and interdiffusion fluxes, the atomic mobility parameters and interdiffusion coefficients in Cu-Al-Sn and Cu-Ni-Al-Sn systems were high-throughput evaluated using the numerical inverse method. The simulated
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Viscosity database for ternary Cu–Cr–X (X=Ni, Si, Zr) alloys based on CALPHAD-type modeling Calphad (IF 2.4) Pub Date : 2023-09-21 Yuchao Shi, Biao Hu, Jiaqiang Zhou, Jinlin Chen, Yufei Wang, Xinyue Lan, Qingping Wang, Yong Du
A viscosity model with composition and temperature dependence for the liquid alloys of the Cu–Cr–X (X = Ni, Si, Zr) systems was developed using the CALPHAD (CALculation of PHAse Diagrams) approach. Based on the critical review of the available experimental data for pure metal viscosity, the viscosities of pure liquid Cu, Cr, Zr, Ni and Si were simulated with the Arrhenius formula. The viscosities of
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Study on improving the fluidity of Ti2AlNb alloy Calphad (IF 2.4) Pub Date : 2023-09-21 Jian Zhang, Xiwen Zhang, Hongwei Wang, Mengwei Wu, Xiong Ma, Xiaobo Liang, Jianwei Zhang, Ruiping Liu, Huiyou Zhao, Zhimin Sun, Ji Zhang
In this paper, the effects of main elements like Al, Nb and trace elements like Fe, Mo, W, Co, B and Si on the fluidity of Ti–22Al–25Nb alloy were investigated. The alloy composition which is beneficial to improve the fluidity was selected by calculating the thermal property parameters affecting the fluidity of the alloy through thermodynamic software, numerical simulation test of the fluidity of the
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Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI Calphad (IF 2.4) Pub Date : 2023-09-19 Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund, Richard Otis, Max Poschmann, Markus Piro, Shayan Shahbazi, Tatiana G. Levitskaia, Shenyang Hu, Nathan D. Smith, Yi Wang, Hojong Kim, Zi-Kui Liu, Shun-Li Shang
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering (SRO) in complex liquids such as molten salts, slag in metal processing, and electrolytic solutions. The present work implements the MQMQA into the Python based open-source software PyCalphad
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An experimental study on the phase equilibria of the CaO–MgO–SiO2–13%Al2O3–50%TiO2 system in air at 1450 °C Calphad (IF 2.4) Pub Date : 2023-09-15 Jianfa Jing, Shuai Wang, Yufeng Guo, Feng Chen, Lingzhi Yang, Guanzhou Qiu
This study systematically investigates the phase equilibrium relations of the CaO–MgO–SiO2–13%Al2O3–50%TiO2 system in air at 1450 °C. Within the composition range, the coexistence of the liquid phase with anosovite and rutile, liquid-rutile (TiO2), liquid-anosovite (M3O5), liquid phase with anosovite and spinel, liquid-spinel, liquid phase with perovskite and spinel, and liquid-perovskite (CaTiO3)
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Critical reassessment of the H–Nb system and experimental investigation and thermodynamic modeling of the H–Nb–Zr system Calphad (IF 2.4) Pub Date : 2023-09-08 Maxime Dottor, Jean-Claude Crivello, Jean-Marc Joubert
The phase diagram and thermodynamic data of the H–Nb system are evaluated and re-assessed to improve the description of this system. This system is modeled up to a few MPa. Only the gas phase and the solid phases are considered in the present study. Since only a few data were available for the H–Nb–Zr ternary system, a new set of experimental data has been obtained in the present work. For the first
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About causes of slow relaxation of melted intermetallic alloys Calphad (IF 2.4) Pub Date : 2023-09-08 V.G. Lebedev, K.Y. Shklyaev, S.G. Menshikova, M.G. Vasin
Ascertainment of the nature of the slow relaxation processes observed after melting in glass-forming eutectic melts is the subject of this work. We claim that the diffusion processes nonlinearity in heterogeneous melt with inclusions of refractory stoichiometry is the origin of this phenomenon. The cause for this nonlinearity is the thermodynamic instability similar to one taking place at spinodal
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Phase equilibria at 500 °C of the Mg-Nd-Zn system in the region of 0–50 at%Nd Calphad (IF 2.4) Pub Date : 2023-09-05 Peisheng Wang, Wei He, Honghui Xu
The phase equilibria at 500 °C of the Mg–Nd–Zn system in the region of 0–50 at.% Nd were investigated by combining the electron probe microanalysis (EPMA) and X-ray diffraction (XRD) of the equilibrated alloys. The partial isothermal section was constructed. Eight ternary phases (τ1 to τ6, τ8 and T-NdMg12) were found at 500 °C. Among them, τ8 is the newly found ternary compound. T-NdMg12 is the Zn-stabilized
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Reply to comment on the paper “Experimental investigation of the Ni-V-W ternary phase diagram” Calphad (IF 2.4) Pub Date : 2023-09-01 Meifang Tang, Yong Du, Peng Zhou
The comment (Joubert, 2022) regarding the controversial “NiW” phase detected in our previous study (Tang et al., 2022) was clarified in this work. Our previous conclusion about the presence of the “NiW” phase in the Ni-V-W ternary phase diagram is drawn without considering the contamination of C. In this work, alloys with a composition of Ni49V1W50 (at. %) were equilibrated at 1100 and 900 °C and characterized
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Thermodynamic evaluation and optimization of (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems Calphad (IF 2.4) Pub Date : 2023-08-30 Zhangyang Kang, Maogang He, Guangxuan Lu
All available phase equilibria and thermodynamic data for (LiF + ReF3) (Re = La, Nd, Gd, Yb, Y, Lu) binary systems were carefully evaluated to obtain the optimized model parameters for all solid and liquid phases. A detailed review of the thermodynamic properties of all the pure and intermediate compounds in these binary systems provides a solid foundation for thermodynamic optimization. The enthalpies
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Experimental investigation and thermodynamic evaluation of the ZrO2–TiO2–SrO system Calphad (IF 2.4) Pub Date : 2023-08-28 Qisheng Feng, Mingrui Lv, Lu Mao, Guangyao Chen, Xingli Zou, Xionggang Lu, Chonghe Li
In the present work, a series of ZrO2–TiO2–SrO ceramic samples were prepared through solid-state reactions, and the phase relationships at 1473 K were systematically characterized. For the TiO2–SrO binary system, the presence of Sr4Ti3O10 was confirmed and the binary system was reassessed through CALPHAD method by using both the latest experimental data and first-principles calculations. The thermodynamic
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Experimental investigation of phase equilibria in the Al–Ag–Si system Calphad (IF 2.4) Pub Date : 2023-08-26 Q. Hu, Z.X. Deng, L.B. Liu, L.G. Zhang, P.J. Masset
The phase equilibria of the Al-Ag-Si ternary system at 500 °C and 600 °C were investigated by X-ray powder diffraction (XRD) and electron probe microanalysis (EPMA). Three two-phase regions ((Al) + (Si), (Si) + Ag2Al, and (Si) + (Ag)) and two three-phase regions ((Si) + (Ag) + Ag2Al and (Si) + (Ag) + Ag2Al) were observed at 500 °C. The (Si) + Ag2Al and (Si) + (Ag) two-phase regions and (Si) + Ag2Al + liquid
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Assessment of atomic mobilities in the Al-Li fcc_A1 phase Calphad (IF 2.4) Pub Date : 2023-08-25 Senlin Cui, Jian Wang, Hao Ma
Diffusion is one of the key factors that controls the precipitation of Al3Li metastable phase in Al-Li alloys. In this work, the diffusivity data in fcc Al-Li binary alloys available in the literature were comprehensively reviewed and critically evaluated, the diffusion mobilities of Al and Li in the Al-Li fcc_A1 phase were then assessed based on the reliable experimental data and empirical equations
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Machine learning aided high-throughput first-principles calculations to predict the formation enthalpy of σ phase Calphad (IF 2.4) Pub Date : 2023-08-18 Yue Su, Jiong Wang
The σ phase is a topologically close-packed phase and can significantly influence the performance and properties of materials. Accurate prediction the formation enthalpy of the σ phase is crucial for the development of high-performance materials. First-principles calculations based on density functional theory (DFT) have been employed to study the formation enthalpy of the σ phase, but this approach