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A phase-field model of concurrent Suzuki segregation and partial dislocation glide Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-10 Nishant Choudhary, Arka Lahiri
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Orbit-lattice interaction, induced structural distortions and lattice strain affecting energy levels of Ni2+ ions doped pyrochlores: Y2Ti2O7 and Gd2Ti2O7 Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-10 Anwesha Biswas, Yatramohan Jana, Shankhanil Sarkar, Czesław Rudowicz
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Improved carbide volume fraction estimation in as-cast HCCI alloys using machine learning techniques Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-10 U. Pranav Nayak, Martin Müller, Noah Quartz, M. Agustina Guitar, Frank Mücklich
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Accurate prediction of aging effects on microstructure evolution and related mechanical strength of Mg-Zn alloys via multiscale simulations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-10 Wenshuai Jin, Zhanpeng Gong, Zugang Liu, Ben Tian, Jianhua Hou, Wei Fu, Xiangdong Ding, Jun Sun, Dong Wang, Junkai Deng
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Unusual acceleration and size effects in grain boundary migration with shear coupling Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-10 Liang Yang, Xinyuan Song, Tingting Yu, Dahai Liu, Chuang Deng
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Effects of element type on accuracy of microstructural mesh crystal plasticity finite element simulations and comparisons with elasto-viscoplastic fast Fourier transform predictions Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-10 Jacob Weiss, Marko Knezevic
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Effect of composition on mechanical properties of Pt-based binary and ternary alloys: A first-principles study Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-09 Shaoqing Yang, Xueke Yu, Xue Jiang, Haijun Wu, Jijun Zhao
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Modified isotropic and kinematic hardening equations for 304L SS under low cycle fatigue Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-09 Neha Mehani, Samir Chandra Roy
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Exploring descriptors for titanium microstructure via digital fingerprints from variational autoencoders Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-09 Michael D. White, Gowtham Nimmal Haribabu, Jeyapriya Thimukonda Jegadeesan, Bikramjit Basu, Philip J. Withers, Chris P. Race
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Effect of Mn2+ substitution doped lattice Zn on intrinsic point defects of ZnO varistor ceramics based on first principles Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-09 Chao Gao, Xin Wang, Hao Yang, Fusheng Zhou, Yao Zheng, Zhicheng Wu, Qiaogen Zhang
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θ′ Precipitates strengthening in Al-Cu alloy considering orientation and spatial distribution: A discrete dislocation dynamics study Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-08 Kuigen Chen, Lihua Zhan, Ziyao Ma, Yongqian Xu, Tuanjie Gao, Shanfeng Lao
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Shape memory polymers: Modification of a constitutive model and a procedure for parameter identification Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-08 Gabriel Rodrigo Hilgert, Felipe Tempel Stumpf
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Extending a phase field model of polycrystalline solidification for simulating grain evolution in metal additive manufacturing Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-08 Ragip Orkun Secer, Syamak Hossein Nedjad, Mehmet Yildiz
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Machine Learning-Assisted design of boron and nitrogen doped graphene nanosheets with tailored thermomechanical properties Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-07 Amin Hamed Mashhadzadeh, Maryam Zarghami Dehaghani, Amir Hamed Mashhadzadeh, Aidyn Kadyr, Boris Golman, Christos Spitas, Konstantinos V. Kostas
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Tuning structure, stability and magnetism in vanadium doped zinc sulfide for spintronic applications: Insights from first-principles and Monte Carlo approaches Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-06 Abdelhamid Ait M’hid, Guojian Li, Mourad Boughrara, Mohamed Kerouad, Qiang Wang
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On analysis of entropy measure via logarithmic regression model and Pearson correlation for Tri-s-triazine Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-06 Rongbing Huang, Muhammad Farhan Hanif, Muhammad Kamran Siddiqui, Muhammad Faisal Hanif
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Surfkit: An atomic toolkit for surface modelling with molecular adsorption Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-04 Z.R. Liu, R.F. Zhang
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Natural-like generation of grain boundary models and the combined effects of microstructural elements and lithiation on the plastic behavior of TiO2: A computational study Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-04 Takuma Okamoto, Anastassia Sorkin, Keisuke Kameda, Manabu Ihara, Hao Wang, Sergei Manzhos
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Enhancing understanding metal matrix composites through molecular dynamics simulation: A comprehensive review Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-01 Chentong Zhao, Jiming Zhou, Kangdi Zhong, Yunfeng Bai, Lehua Qi
Metal-matrix composites (MMCs) attracts have gained significant attention in recent years and are extensively utilized in aerospace field due to their exceptional properties. Molecular dynamics simulation are suitable for describing interface behavior and predicting the mechanical properties of MMCs. This paper provides a review of mechanical properties prediction, physical processes and strengthen
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A new progressive polycrystalline yield criterion for magnesium alloys Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-01 Dabiao Xia, Bingbing Wu, Long Xu, Guangmeng Yang, Guangsheng Huang, Manoj Gupta, Hao Yang, Congcong Zhao, Lifei Wang
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Validation workflow for machine learning interatomic potentials for complex ceramics Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-01 Kimia Ghaffari, Salil Bavdekar, Douglas E. Spearot, Ghatu Subhash
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Neural network molecular dynamics study of LiGe2(PO4)3: Investigation of structure Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-01 I.A. Balyakin, M.I. Vlasov, S.V. Pershina, D.M. Tsymbarenko, A.A. Rempel
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Surface stability and morphological transformations of CsPbI3 Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-04-01 José A.S. Laranjeira, Sérgio A. Azevedo, Guilherme S.L. Fabris, Julio R. Sambrano, Mateus M. Ferrer
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Corrosion behavior of droplet moving on metal copper surfaces: A reactive molecular dynamics simulation investigation Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-30 Can Zhao, Hang Dong, Na Kong, Xiang Tan, Jianping Zhou
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The trapping effect of transitional metals on oxygen in Mo from first-principles calculations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-30 Caifu Pan, Jinli Cao, Xinfu He, Dongjie Wang, Yankun Dou, Hongrui Zhao, Enzhi Liang, Wen Yang
The trapping effect of solute on oxygen (O) can be benefit for inhibiting its segregation and embrittlement at the GBs in Mo alloys. In this work, the interaction between solutes (including 27 transition metals), interstitial O and vacancy in Mo are implemented by first-principles calculations, and their trapping effects on O are evaluated by Simonovic’s model. Single transition metal solute (TMS)
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Short-range order effects on the thermodynamic behavior of AlxCoCrFeNi high-entropy alloys Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-30 Md Abdullah Al Hasan, Seungha Shin, Peter K. Liaw
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Chemical library generation of polymer acceptors for organic solar cells with higher electron affinity Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-29 Fatimah Mohammed A. Alzahrani, Sumaira Naeem, Numan Khan, Bilal Siddique, Muhammad Faizan Nazar, Tagir Kadyrov, Z.A. Alrowaili, M.S. Al-Buriahi
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Quantifying the energy of vacancy mediated diffusion of solute Cu, Mg, Ag and Zn atoms in an aluminum Matrix: An insight from ab initio calculations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-29 G. Thomas, M. Quiroga, C. Macchi, A. Somoza
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Phase prediction of high-entropy alloys based on machine learning and an improved information fusion approach Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-29 Cun Chen, Xiaoli Han, Yong Zhang, Peter K. Liaw, Jingli Ren
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Ab initio molecular dynamics study of interactions between isolated polyhedral oligomeric silsesquioxane trisilanols and aluminum Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-28 Deep Choudhuri, Andre Lee
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Theoretical exploration of band gap error dependency on band gap size in density functional theory Calculations: CdTe and GeTe as representative cases of two band structure semiconductor types Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-28 Qingde Sun, Yuan Yin
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From anti-Arrhenius to Arrhenius behavior in a dislocation-obstacle bypass: Atomistic simulations and theoretical investigation Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-28 Mohammadhossein Nahavandian, Soumit Sarkar, Soumendu Bagchi, Danny Perez, Enrique Martinez
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Computational characterization of novel nanostructured materials: A case study of NiCl[formula omitted] Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-27 Elizaveta B. Kalika, Alexey V. Verkhovtsev, Mikhail M. Maslov, Konstantin P. Katin, Andrey V. Solov’yov
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What leads to direct epoxidation? An exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100) Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-27 Aathira Nair, Kavita Joshi
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Mechanical and viscoelastic characterization of Al2O3 based polymer nanocomposites: An experimental and molecular dynamics simulation approach Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-27 Qurat Ul Ain, M.F. Wani, Rakesh Sehgal, Manjesh Kumar Singh
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DFT-1/2 for ionic insulators: Impact of self-energy potential on band gap correction Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-26 Zhengwei Ai, Shengxin Yang, Kan-Hao Xue, Wei Yang, Jinhai Huang, Xiangshui Miao
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Effects of grain boundaries and quasi-plastic deformation in shocked bi-crystal boron carbide nanopillars Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-26 Zhen Yue, Jun Li, Lisheng Liu, Xianming Li, Hai Mei, Shuang Xu
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Reinforce crystal material property prediction with comprehensive message passing via deep graph networks Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-26 Yuling Zhou, Qian Li, Wei Zhou, Huaijuan Zang, Liangfeng Xu, Yongsheng Ren, Jiajia Xu, Shu Zhan, Wenhui Ma
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Corrigendum to “Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio study” [Comput. Mater. Sci. 232 (2023) 112665] Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-25 Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
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First-principles study on structural, electronic, and optical properties of mixed alloys of Cs2Ag(SbxBi1−x)Br6 double perovskites for optoelectronic applications Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-25 Abdulmutta Thatribud, Areefen Rassamesard
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Systematic high-throughput exploration of quaternary M′2M″AlB4 phases Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-25 Adam Carlsson, Johanna Rosen, Martin Dahlqvist
A desired prerequisite when performing a quantum mechanical calculation is to have an initial idea of the atomic positions within an approximate crystal structure. The atomic positions combined should result in a system located in, or close to, an energy minimum. Designing low-energy structures for large multi-component systems is, however, often a challenging task as the degrees of freedom are close
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Deep Potential fitting and mechanical properties study of MgAlSi alloy Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-23 Chang-sheng Zhu, Wen-jing Dong, Zi-hao Gao, Li-jun Wang, Guang-zhao Li
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Atomic interactions at the interface between iron or iron fluoride, and sodium by the first-principles calculation Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-23 Masanari Namie, Jun-ichi Saito
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Theoretical exploration of ternary nitrides for high-efficiency ferroelectric photovoltaics Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-23 Guo-Xia Lai, Jin-Long Yang, Hua-Kai Xu, Wen-Ce Li, Kun-Ren Su, Xiang-Fu Xu, Wei-Ling Zhu, Xing-Yuan Chen, Xiao-Bao Yang, Yu-Jun Zhao
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Micromagnetic simulation of NdFeB considering spatial–temporal correction Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-23 Xinyu Zheng, Lei Li, Liqun Wang, Zhengping Sun, Guolai Yang
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Hydrogen adsorption on α-Fe2O3 nanorods: A molecular dynamics simulation study Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-21 Yuanwei Yang, Zongze Du, Yudong Xia, Kai Ou, Yongliang Tang, Hongyan Wang, Yuxiang Ni
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Machine learning assisted prediction of band gaps and designing of new polymers for photodetectors: A complete pipeline Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-21 Fatimah Mohammed A. Alzahrani, Muhammad Sagir, Muhammad Saqib, Shahida Bashir, Tayyaba Sarwar, Shabbir Hussain, Shahzad Murtaza, Afifa Mushtaq, Rafia Razzaq, Z.A. Alrowaili, M.S. Al-Buriahi
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Effect of Mg content on Cu precipitation behavior in Al-Cu-Mg ternary alloy by molecular dynamics simulation Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-21 Yufeng Chen, Yaoning Sun, Wangjun Cheng, Acong Meng, Shilin Zhang, Jin Gu, Ning Wei
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Mechanical effects of Cr and V substitutions in AlFe2B2 by first-principles calculations Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-20 Ahmet Sefa Atalay, Bora Derin
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Machine learning assisted prediction of the phonon cutoff frequency of ABO3 perovskite materials Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-20 Chen Gong, Jian Liu, Siqi Dai, Hua Hao, Hanxing Liu
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Modeling of rapid solidification in Laser Powder Bed Fusion processes Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-18 Arvind Chouhan, Lutz Mädler, Nils Ellendt
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Applying machine learning and quantum chemistry to predict the glass transition temperatures of polymers Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-17 Kevin Hickey, Jeremy Feinstein, Ganesh Sivaraman, Margaret MacDonell, Eugene Yan, Carlos Matherson, Scott Coia, Jason Xu, Kurt Picel
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Anisotropic physics-regularized interpretable machine learning of microstructure evolution Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-16 Joseph Melville, Vishal Yadav, Lin Yang, Amanda R. Krause, Michael R. Tonks, Joel B. Harley
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Density functional theory analysis of Na4Mn4Ti5O18 for sodium ion battery electrode Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-16 Biswajit Mandal, Shamik Chakrabarti, Awalendra K. Thakur
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[formula omitted]-type doping modulation of double GaAs/AlGaAs quantum wells Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-16 M. Jaouane, A. Ed-Dahmouny, A. Fakkahi, R. Arraoui, K. El-Bakkari, H. Azmi, A. Sali, C.A. Duque
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Two-dimensional BxS materials with biphenylene network structure: A first-principles study Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-15 Yingying Fu, Jiang Xiang, Yunhao Xie, Xiaxia Gong, Yongyi Xu, Qinglan Zhao, Ying Liu, Jing Xu, Wei Liu
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Impact of temperature on residual stress and bonding in diamond-like carbon film: A molecular dynamics study under various deposition conditions Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-15 Noritsugu Kametani, Morimasa Nakamura, Kisaragi Yashiro, Tomohiro Takaki
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Molecular dynamics to model carbon infiltration into a porous silicon matrix: An experimental and computational approach Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-15 Ana L. Melchor, C. Camas, F. Ramírez González, H. Vilchis
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Deep neural network surrogate for surface complexation model of metal oxide/electrolyte interface Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-15 Chunhui Li, Steven Farrell, Benjamin Gilbert, Piotr Zarzycki
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Analysis of mechanical property degradation of fracture in phase field model Comp. Mater. Sci. (IF 3.3) Pub Date : 2024-03-15 Yuanfeng Yu, Chi Hou, Meiying Zhao