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Computational Materials Science cover

Computational Materials Science

IF3.3
Papers13748
Citations42210
Journal Papers 13748
Publication Date
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Combined effects of advection and migration on grain shape during steady-state dynamic recrystallization
deleteComputational Materials Science
IF3.3
delete2026-11-09
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PREAI
deleteF. Montheillet; D. Piot
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Identifying the distinct redox reactivity of UO2 and PuO2 through DFT + U-based defect physics calculations
deleteComputational Materials Science
IF3.3
delete2026-11-08
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PREAI
deleteZhipeng Zhang; Yang Huang; Le Zhang; Qili Zhang; Ziwei Chai; Li-Min Liu; Haifeng Liu; Haifeng Song; Bo Sun
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Work-function transferability in asymmetric MXene slabs: The role of the carbide core
deleteComputational Materials Science
IF3.3
delete2026-11-08
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PREAI
deleteM.M. Khalilloev; B.O. Jabbarova
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The importance of homogeneously nucleated dislocation packet topology on plastic dissipation under shock conditions
deleteComputational Materials Science
IF3.3
delete2026-11-07
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PREAI
deleteCameron Frampton; Darshan Bamney; Laurent Capolungo; Douglas E. Spearot
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ChemSPAR: An auditable, chemistry-constrained framework for sparsifying periodic graphs of metal–organic frameworks
deleteComputational Materials Science
IF3.3
delete2026-11-07
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deleteMehrdad Jalali; Binh Vu; Swati Chandna; Mohammad H. Nadimi-Shahraki
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AI-driven estimation of partition functions with the PULSE method: Application to the Ising model as a benchmark for the thermodynamic properties of chemically disordered compounds
deleteComputational Materials Science
IF3.3
delete2026-11-07
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deleteBaptiste Bernard; Luca Messina; Eiji Kawasaki; Emeric Bourasseau
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Effect of Al content on vacancy formation and migration in Alx(FeNiCrMn)1-x high-entropy alloys
deleteComputational Materials Science
IF3.3
delete2026-10-29
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PREAI
deleteWeixi Li; Mingjie Zheng; Hao Pan; Jun Zhou; Yalin Li
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Facet-dependent adsorption energy landscapes of the precursor on - : Possible implications for -based hydrodesulfurization catalysts
deleteComputational Materials Science
IF3.3
delete2026-10-29
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deleteMateus J.F. Martins; Viviane S. Vaiss-Gouvêa; Florence P. Novais Antunes; Sandra S.X. Chiaro; Alexandre A. Leitão
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Atomic-network conditions for bulk-modulus enhancement in amorphous SiOC through carbon-clustering suppression: Molecular dynamics comparison of CC repulsion and nitrogen co-doping
deleteComputational Materials Science
IF3.3
delete2026-10-29
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deleteSakurako Miyazaki; Hiroki Sakakima; Keigo Ogawa; Satoshi Izumi
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Symmetry-complete machine-learning potential landscapes with exact optima enable benchmarked reinforcement learning for oxygen-vacancy ordering in HfO2 and ZrO2
deleteComputational Materials Science
IF3.3
delete2026-10-29
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PREAI
deleteChairul Ichsan; Siti Rodiah; Yasir Amrulloh
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Divergent solute effects of Re and Nb on primary radiation damage in Mo-based alloys studied with molecular dynamics simulations and new interatomic potentials
deleteComputational Materials Science
IF3.3
delete2026-10-29
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PREAI
deleteHaipan Xiang; Yangchun Chen; Gen Li; Zhixiao Liu; Xinfu He; Yankun Dou; Jinli Cao; Lixia Jia; Ziran Liu; Huiqiu Deng
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Fast and transferable interatomic potential for alloys, compounds, and hydrides in the Fe–Cr–Ni–Ti–H system
deleteComputational Materials Science
IF3.3
delete2026-10-28
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deleteSergei Starikov; Petr Grigorev; Daria Smirnova
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A simple total energy framework for predicting crystal orientation beyond lattice matching: Application to TiN/Si epitaxy
deleteComputational Materials Science
IF3.3
delete2026-10-27
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PREAI
deleteSatoru Kaneko; Takashi Tokumasu; Manabu Yasui; Masahito Kurouchi; Daishi Shiojiri; Masahiko Mitsuhashi; Masahiro Yoshimura; Musa Can; Ruei-Sung Yu; Sumanta Kumar Sahoo; Sarunas Meskinis; Akifumi Matsuda
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Machine-learning interatomic potentials for battery materials: Defect-dependent lithium adsorption and local transferability on graphene
deleteComputational Materials Science
IF3.3
delete2026-10-27
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PREAI
deleteYuhan Sun; Xiao Huang
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Overcoming lattice-dependent anisotropy in Cellular Automata: a physically consistent framework for microstructure modeling
deleteComputational Materials Science
IF3.3
delete2026-10-27
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PREAI
deleteHossein Ghari; Majid Seyed-Salehi; Hamid Reza Akramifard; Aboozar Taherizadeh
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Active learning for the design of a ductile nanocomposite from brittle constituents
deleteComputational Materials Science
IF3.3
delete2026-10-26
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PREAI
deleteMark Potter; Charles F. Jekel; Trenton Kirchdoerfer; Yunfeng Shi
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Interfacial exciton dynamics and charge transfer coupling in WSe2/ZnO hybrid systems
deleteComputational Materials Science
IF3.3
delete2026-10-26
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PREAI
deleteSantosh Chackrabarti; Ramaiah Konakanchi; Anil Maini; Imtiyaz R. Parrey; Rayees A. Zargar; Krishna K. Swain; Vipin Kumar
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Four decades of classical interatomic potentials for silicon: Benchmarking thermal, defect and mechanical performance for tribology, wear and machining
deleteComputational Materials Science
IF3.3
delete2026-10-24
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deleteSaurav Goel; X. Zhou; Nirmal Kumar Katiyar; Jingfei Yin; Rajab Alsayegh; Janez Zavašnik
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Navigating compositional space in palladium hydride: benchmarking machine learning interatomic potentials
deleteComputational Materials Science
IF3.3
delete2026-10-23
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PREAI
deletePoonam Parkar; Sourabh Singha; Sudarshan Vijay; Abhijit Chatterjee
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Physical-time-adaptive nested low-rank transfer of phase-field foundation models for microstructure evolution
deleteComputational Materials Science
IF3.3
delete2026-10-22
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PREAI
deleteRuiling Jiang; Yong Zhang; Houbiao Li
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