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The exploration of physical properties of 2D MXenes M3N2 (M= Ti, Hf, Zr, Mo) through the first principles approach: The energy harvesting materials Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-13 R.M. Arif Khalil, Muhammad Iqbal Hussain, Mushahid Hussain Shah, Tahani I. Al-Muhimeed, Ghazanfar Nazir, Fayyaz Hussain, Umair Mumtaz
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Transfer learning-driven artificial intelligence model for glass transition temperature estimation of molecular glass formers mixtures Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-13 Claudia Borredon, Luis A. Miccio, Gustavo A. Schwartz
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On atomic segregation in metallic glasses induced by shear deformation: A computer simulation study Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-13 E.N. Zanaeva, A.K.A. Lu, D.V. Louzguine-Luzgin
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First-principles study on Ga interactions with Pu surfaces and [formula omitted]-Pu bulk Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-12 Kejin Shao, Xiaotong Deng, Gan Zhang, Yanli Li, Xin Wang, Yuchen Lin, Weiguo Ding, Xin Zhang, PeiZhuo Hu
The Ga-Pu alloy presents a potential solution to address the constraints of Pu metal as a fuel. Therefore, it is imperative to investigate its pertinent properties. In research, surface models were commonly employed for the preliminary exploration of information, including the identification of more stable binding sites. First-principles calculation methods were employed to investigate the adsorption
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Predictive potential of eigenvalues-based graphical indices for determining thermodynamic properties of polycyclic aromatic hydrocarbons with applications to polyacenes Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-11 Sakander Hayat, Hilalina Mahadi, Seham J.F. Alanazi, Shaohui Wang
For the structure–property modeling of thermodynamic properties of polycyclic aromatic hydrocarbons (PAHs), this paper explores the effectiveness of a specific class of graphical indices defined based on eigenvalues, also known as valency-spectral graphical indices. The 30 lower PAHs have been selected as test molecules. The heat capacity () and entropy () are the standard choices for characterizing
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Permeability prediction of complex porous materials by conjugating generative adversarial and convolutional neural networks Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-11 Miao Qian, Ji Zhou, Jiaqi Wang, Lijun Ruan, Zhong Xiang, Xudong Hu
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Stochastic 3D microstructure modeling of twinned polycrystals for investigating the mechanical behavior of [formula omitted]-TiAl intermetallics Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-10 Philipp Rieder, Matthias Neumann, Lucas Monteiro Fernandes, Aude Mulard, Henry Proudhon, François Willot, Volker Schmidt
A stochastic 3D microstructure model for polycrystals is introduced which incorporates two types of twin grains, namely neighboring and inclusion twins. They mimic the presence of crystal twins in -TiAl polycrystalline microstructures as observed by 3D imaging techniques. The polycrystal grain morphology is modeled by means of Voronoi and –more generally– Laguerre tessellations. The crystallographic
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Quantitative analysis of multiple deformation mechanisms in NiCrCoFe high-entropy alloy Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-09 Jun Chen, Zhaoyang Hou, Zhen Wang, Kefan Li, Pengfei Zou, Kejun Dong, Gang Shi
The deformation mechanism in the HP strengthening regime of NiCoCrFe HEA is dominated by stacking fault, GB activity, and HCP martensitic transformation, accompanied with twinning and dislocation, while it is dominated by the GB activity and stacking fault in the IHP softening regime.
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Development of single-phase BCC refractory high entropy alloys using machine learning techniques Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-07 L. Naveen, Priyanka Umre, Poulami Chakraborty, M.R. Rahul, Sumanta Samal, Raghvendra Tewari
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Machine learning-assisted design of low elastic modulus β-type medical titanium alloys and experimental validation Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-07 Cheng-ran Chai, Yang Wang, Shuai Zhao, Yuan-xiang Zhang, Feng Fang, Lin Peng, Xiao-ming Zhang
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DFT-based first-principles calculations of new NaXH3 (X = Ti, Cu) hydride compounds for hydrogen storage applications Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-05 S. Bahhar, A. Tahiri, A. Jabar, M. Louzazni, M. Idiri, H. Bioud
Density functional theory (DFT) was employed to perform an ab-initio study of new hydrogen storage materials NaXH (X = Ti, Cu) using the Generalized Gradient Approximation (GGA) and CASTEP package. The structural, electronic, elastic, optical, and hydrogen storage properties of NaTiH and NaCuH were calculated within the Pmm cubic-perovskite phase. The thermodynamic stability of both structures was
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Ab initio property predictions of quinary solid solutions using small binary cells Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-05 Matthew C. Kuner, Eric Rothchild, Mark D. Asta, Daryl C. Chrzan
The Set of Small Ordered Structures (SSOS) approach is an technique for modelling random solid solutions in which many small structures are averaged so that their correlation functions match those of a desired composition. SSOS has been shown to be effective in reducing the cost of density functional theory calculations relative to other well-known techniques such as cluster expansions and special
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First-principles investigation of the structure and thermodynamic properties of titanium hydrides Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-05 Jin Zhang, Huafeng Dong, Xiao Dong, Xinfeng Li
The formation of titanium hydrides is closely related to the hydrogen embrittlement in titanium and its alloy. In this work, a comprehensive study on the stable and metastable structures of TiH (x=0.5, 1, 1.5 and 2) has been performed by means of first-principles calculations in combination with the evolutionary algorithm. The structural features, dynamical stability and elastic properties of these
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Impact of structural characteristics on thermal conductivity of foam structures revealed with machine learning Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-04 Chen Long, Shu Liu, Rong Sun, Jibao Lu
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Study of lithium transport in Li2O component of the solid electrolyte interphase in lithium-ion batteries Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-02 Ali Jaberi, Jun Song, Raynald Gauvin
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Data assimilation for phase-field simulations of the formation of eutectic alloy microstructures Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-02 Yusuke Seguchi, Masayuki Okugawa, Chuanqi Zhu, Akinori Yamanaka, Yuichiro Koziumi
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Electronic structure of mono-, di- and tri-fluorides: Hybrid functional and modified Becke–Johnson potential calculations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-02 Hazem Abu-Farsakh, Mohammed S. Abu-Jafar, Abdallah Qteish
Metal fluorides are ionic compounds with intriguing properties and a wide range of industrial and technological applications. In this paper, we present the results of an extensive first-principles study of the electronic band structure of nineteen mono-, di-, and tri-fluorides. Four approaches are employed in this study: LDA, pseudopotential and all-electron modified Becke–Johnson (mBJLDA@PP and mBJLDA@AE)
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Bain distortion of noble metal thin films that exhibit fcc, bct, and reoriented fcc structures Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-02 Shota Ono, Koharu Tamura
A recent experiment has reported that body-centered cubic (bcc)-structured Ag is realized by bending face-centered cubic (fcc)-structured Ag nanowires (Sun et al., 2022). However, the bcc phase has been observed only near the Ag surface. Here, we explore how the bcc phase is stabilized near the surface by compressions. Our first-principles calculations for noble metals, Cu, Ag, and Au, indicate that
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Machine learning accelerated discovery of corrosion-resistant high-entropy alloys Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-02 Cheng Zeng, Andrew Neils, Jack Lesko, Nathan Post
Corrosion has a wide impact on society, causing catastrophic damage to structurally engineered components. An emerging class of corrosion-resistant materials are high-entropy alloys. However, high-entropy alloys live in high-dimensional composition and configuration space, making materials designs via experimental trial-and-error or brute-force ab initio calculations almost impossible. Here we develop
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The study of mechanical properties in sheaf-structured spherulite semi-crystalline polymers using a data-driven micromechanical model Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-01 Chenxu Jiang, Jia Zhou, Jiaxin Cui, Zhixin Shi, Changqing Miao
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Pressure-induced phase transitions of intermetallic TMBe2 (TM = Zr and Hf) from first-principles calculations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-01 Yanwei Feng, Feizhou Li, Meiguang Zhang
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Development of a multi-element neural network modified lattice inversion potential and application to the Ta-He system Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-01 Feifeng Wu, Xianbao Duan, Zhaojie Wang, Yanwei Wen, Rong Chen, Aimin Zhang, Bin Shan
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DECA: Discrete Event inspired Cellular Automata for grain structure prediction in additive manufacturing Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-01 Benjamin C. Stump, Alex Plotkowski, James Nutaro
Microstructure largely dictates macroscopic material properties and is strongly affected by processing. Therefore, the simulation of microstructure evolution in response to thermal fields during processing is of significant interest within the computational materials science community. Additive manufacturing (AM) has emerged as a technique for producing complex geometries and unique microstructures
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Phase boundaries of bulk 2D rhombi Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-01 Gerardo Odriozola, Péter Gurin
We conducted replica exchange Monte Carlo simulations to investigate the phase diagram of identical hard rhombi systems in two-dimensions. The rhombi’s shape varies from nearly square-like, as their minor angle approaches 90°, to needle-like, as it approaches 0°. For angles near 90°, we get an isotropic fluid, a rhombatic fluid, a rotator phase, and a columnar space-filling structure with increasing
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Enhancing glass forming ability prediction in bulk metallic glasses: A multi-task learning with differentiation between primary and auxiliary tasks Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-01 Song Ding, Quan Qian
In the field of materials informatics, data-driven approaches have become indispensable for advancing materials research. Within this context, bulk metallic glasses (BMGs) stand out as a unique class of alloy materials, extensively utilized in a wide range of applications. BMGs exhibit a diverse array of properties, including high strength, wear resistance, and exceptional corrosion resistance. However
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Multiphysics modeling of frontal curing-enabled additive manufacturing for carbon fiber/thermoset composites Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-29 Weijia Yan, Ruochen Liu, Caleb Fowler, Shiren Wang, Jingjing Qiu
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Structural stability, electronic properties and graphical interatomic interactions of anionic boron clusters doped with one sodium atom Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-28 Jia Hui Gao, Yan Fei Hu, Yuan Yuan Li, Ting Liu, Guo Li Chen, Qian Wang, De Hui Zhou
The HOMO-LUMO molecular orbitals of NaB and NaB clusters.
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New modified embedded-atom method interatomic potential to understand deformation behavior in VNbTaTiZr refractory high entropy alloy Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-28 Mashroor S. Nitol, Marco J. Echeverria, Khanh Dang, Michael I. Baskes, Saryu J. Fensin
High Entropy Alloys (HEAs) have attracted much interest over the past 20 years because of their remarkable mechanical properties. Recent works on BCC refractory HEAs have demonstrated high strength even at extreme temperatures with an unusual mix of strength and ductility. They also show excellent strain-hardening behavior. This study focuses on the VNbTaTiZr alloy, which stands out for its favorable
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Enhancing the high-temperature constitutive modeling of In706 superalloy using advanced artificial neural networks and attentive staged optimization algorithm Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-28 Menghan Wang, Menglong Du, Haoting Lu, Yan Han, Yuanyuan Zheng
High-temperature constitutive models derived from the Arrhenius equation play a pivotal role in the hot-forging processes of nickel-based superalloys such as In706. However, existing models have limitations owing to insufficient data points, leading to the potential loss of vital information and the need for elaborate modeling methodologies. This study proposes an innovative optimization approach that
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Low speed impact simulation of explosive charge based on three-dimensional numerical manifold method Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-27 Ge Kang, Qiu-meng Ouyang, You-jun Ning, Peng-wan Chen
The present work addresses the challenge of evaluating the low speed impact response of polymer bonded explosive charges with three-dimensional numerical manifold method. Based on the cover-based contact theory, the contact algorithm is implemented by transforming position relationships between reference points and entrance block (, ). Meanwhile, based on statistical micro-cracks, a Visco Scram mechanical
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Effects of misorientation on single crystal plasticity by finite element methods Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-26 John D. Shimanek, Zi-Kui Liu, Allison M. Beese
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Manufacturing process encoding through natural language processing for prediction of material properties Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-26 Ana P.O. Costa, Mariana R.R. Seabra, José M.A. César de Sá, Abel D. Santos
Knowledge of manufacturing processes is crucial to determine the final properties of a material, thus this work focuses on analyzing the relationship between final properties, chemical composition, and manufacturing process through data analysis. Furthermore, techniques of natural language processing are used to encode the manufacturing process as input in the neural network. The work consisted of
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High-efficient helium purification through a novel Si-PWN zeolite membrane: Insights from molecular simulations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-25 Mina Mohammadzadeh, Siamak Pakdel, Jafar Azamat, Hamid Erfan-Niya
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Chemical randomness, lattice distortion and the wide distributions in the atomic level properties in high entropy alloys Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-24 Dilpuneet S. Aidhy
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Theoretical study of synergistic effect of P and Mg on the cohesive properties of Ni3Al grain boundaries Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-24 Yajuan Liu, Jieshan Hou, Chunhai Jiang, Chunmei Li, Tianfu Gao, Renzhong Huang
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Density functional theory study of dissociative adsorption of O2 on Pd-skin Pd3Cu(1 1 1) surface Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-24 Yanlin Yu, Huaizhang Gu, Guojiang Wu, Xuexia Liu
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User subroutines platform development for rubber hyperelastic constitutive models and its application in finite element analysis Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-23 Xianqi Wan, Yaru Zhang, Qiang Zhang, Liqun Zhang, Fanzhu Li
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Decoupling the effects of geometry and nature of strain in LaMnO[formula omitted]: Interplay of dynamic correlations and uniaxial strain driving magnetic phase transitions Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-22 Florian P. Lindner, Markus Aichhorn, Hrishit Banerjee
Recent years have seen tremendous progress in experimental techniques to create uniaxial strain. Motivated by these advances we investigate the effect of uniaxial strain on LaMnO employing ab-initio dynamical mean-field theory, and put it in contrast to biaxial strain that occurs in epitaxial systems. Projecting on the low-energy subspace of Mn states, and solving multi-impurity problems, our approach
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Excellent p-type conductivity of β-CsPbI3 with defect Pb vacancy: First-principles Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-22 Yanan Wu, Yongjun Liu, Chun Ying, Lin Lin, Ting Li, Hongshuai Tao, Erjun Zhao
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Study on mechanical properties and thermal conductivity of 3D short carbon fiber reinforced ultra-high temperature ceramic matrix composites: A novel material performance evaluation model Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-22 Heng Zhang, Xuanxin Tian, Yonghuan Wang, Shigang Ai
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Domain switching dynamics for ImClO4 molecular ferroelectric thin films Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-22 Xin Li, Linming Zhou, Cheng Li, Yongjun Wu, Yuhui Huang, Zijian Hong
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Size and shapes effect on structural and phonon density of state in Ir nanoparticle and mechanical properties of Ir metal Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-21 Farid Taherkhani
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α-SiS/black phosphorus van der Waals heterostructure: A promising anode material for sodium-ion batteries Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-21 Nisar Muhammad, Z.J. Ding
The α-SiS growth on such semiconducting substrates could become a novel platform for next-generation nanoenergy technology.
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First-principles studies of melem/carbonaceous interfaces Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-21 Fernando R. Pantano, Mariana I. Rojas
Through first-principles simulations, we studied the properties of organic/organic interfaces as melem was adsorbed on graphene or graphite. The interaction between molecule and substrate was quantified through the adsorption energy. This parameter results from changes in the geometry of the system, partial charge transfer process and generation of a net interfacial dipole. Different adsorption positions
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Implications of the micromechanical Taylor Factor on work hardening parameters: New perspectives from FFT simulations in DAMASK Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-20 Mirtunjay Kumar, Sumeet Mishra
This study uses Fast Fourier Transform (FFT) simulations in the Düsseldorf Advanced Material Simulation Kit (DAMASK) to investigate the influence of the micromechanical Taylor Factor on the work hardening parameters. Departing from the assumption of a homogeneous deformation in the classical Taylor model, we use the micromechanical Taylor Factor, which takes better account of local grain interactions
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Analyzing the impact of substitution on the temperature-sensitive release of doxorubicin in an imine-based covalent organic framework using molecular dynamics Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-20 Mohammadreza Darparesh, Rahim Ghadari
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Tailoring of band alignments and magnetic properties in two-dimensional CrBr3/MoS2 van der Waals heterobilayer Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-20 Jindi Feng, Wancheng Zhang, Kunpeng Li, Mingkun Zheng, Yong Liu, Chao Zuo, Meng Chen, Dengjing Wang, Youyuan Yuan, Ke Wang, Zhenhua Zhang, Rui Xiong, Zhihong Lu
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Modulating superdislocation cores and planar faults of Ni3Al through applied stresses Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-20 Di Qiu, Longsheng Feng, Pengyang Zhao
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Integrative approach of machine learning and symbolic regression for stability prediction of multicomponent perovskite oxides and high-throughput screening Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-19 Zhaosheng Zhang, Yingjie Zhang, Sijia Liu
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Topological changes and deformation mechanisms of nanoporous Ta under compression Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-19 N. Vazquez von Bibow, E.N. Millán, C.J. Ruestes
While the mechanical behavior of noble nanoporous metals has been the subject of numerous studies, less is known about their recently developed refractory-based counterparts. Here we report on the mechanical properties, deformation mechanisms and topological changes of nanoporous tantalum, a prototypical refractory metal, by means of atomistic simulations of compression tests. An open-source multi-cpu
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A glimpse inside materials: Polymer structure – Glass transition temperature relationship as observed by a trained artificial intelligence Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-17 Luis A. Miccio, Claudia Borredon, Gustavo A. Schwartz
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The electron transport properties and thermoelectric performance in graphene–boron–nitride-nanoribbon-based heterojunctions Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-17 Xin Dong, Xin-Jun Wang, Kai-Bo Zhang, Meng-Qiu Long, Shi-Hua Tan, Xiao-Fang Peng
The electron transport properties and thermoelectric performance in graphene–boron–nitride-nanoribbon-based heterojunctions (GNR-BNN heterojunctions) have been studied by first-principles calculation. It is found that the electronic transport properties and thermoelectric performance properties are highly sensitive to the geometry details of the GNR-BNN heterojunction. Notably, our calculations reveal
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A computational study on strain dependent photocatalytic activity of Janus Ga-Al-X-Se (X = S and Se) monolayers Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-16 Disha Mehta, Yashasvi Naik, Nidhi Modi, P.R. Parmar, P.B. Thakor
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Magnetic structure and pressure-induced spin-crossover in Me3B2O6 (Me = Mn, Fe, Co, Ni) kotoites: Representation analysis and DFT calculations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-16 Vyacheslav S. Zhandun, Oksana N. Draganyuk, Natalia G. Zamkova
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Automated identification and tracking of deformation twin structures in molecular dynamics simulations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-16 H.J. Ehrich, A. Dollmann, P.G. Grützmacher, C. Gachot, S.J. Eder
Deformation twinning significantly influences the microstructure, texture, and mechanical properties of metals, necessitating comprehensive studies of twin formation and interactions. While experimental methods excel at analyzing individual samples, they often lack the capability for temporal analysis of twinned structures. Molecular dynamics simulations offer a temporal dimension, yet the absence
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Investigating the CsAuX3[X=Cl,Br,I] perovskite materials properties responsible for photovoltaic applications: A first-principles study Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-16 Tersoo Atsue, Oluwole E. Oyewande
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Influence of crystallographic orientation on fatigue crack at notch of Inconel 718 alloy Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-15 Jie Wang, Jiebin Shen, Ziqing Chen, Qingchun Wang
The impact of crystal orientation and misorientation on the fatigue crack in Inconel 718 nickel-based alloy at V-notch was explored. The crystal plasticity finite element (CPFE) simulation method was utilized to simulate the impact of varying crystal orientations and misorientation on stress and deformation in the notch root area, and then the potential location and mechanism for fatigue crack initiation
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Pore-penetration enabled ultrahigh interfacial thermal conductance between polyethylene and carbon honeycomb Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-14 Bo Liu, Libin Yang, Liyang Feng, Runhua Zhou, Qihong Fang
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Computational identification of 2D TlPt2X3 (X = S, Se, Te) for thermoelectric and photocatalytic applications Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-02-14 Wenyu Fang, Xiaofei Sheng, Zhiming Zhou, Pengcheng Zhang, Xiaoxiao Rao, Chunjing Liu
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