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Computational Materials Science

IF3.3
Papers13403
Citations36163
Journal Papers 13406
Publication Date
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A ReaxFF-based thermomechanical analysis of N-carbophenes: Phase-change, thermal expansion, and high temperature synthesis pathway
deleteComputational Materials Science
IF3.3
delete2026-05-09
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deleteChad E. Junkermeier; Kat Lavarez; R. Martin Adra; Valeria Aparicio Diaz; Heather Osterstock; Pal Casinto; M. Verano; Ricardo Paupitz; Adri C.T. van Duin
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Computational design of ductile additively manufactured tungsten-based refractory alloys
deleteComputational Materials Science
IF3.3
delete2026-05-09
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deleteKareem Abdelmaqsoud; Daniel Sinclair; Venkata Satya Surya Amaranth Karra; S. Mohadeseh Taheri-Mousavi; Michael Widom; Bryan A. Webler; John R. Kitchin
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Elucidating the electronic mechanisms behind the opposite roles of Cu and Cr in adhesion mechanism and vacancy formation at the NiF2/Ni interface
deleteComputational Materials Science
IF3.3
delete2026-05-08
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PREAI
deleteJuntao Huang; Chunyan Yu; Jingting Luo; Yongwen Guo; Jingchun Li; Yong Liu
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Acoustic phonon softening leads to ultralow lattice thermal conductivity in monolayer Mg3SbBi
deleteComputational Materials Science
IF3.3
delete2026-05-08
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PREAI
deleteYingying Chen; Biao Yang; Hu Chen; Zheng Ma; Xi He; Enci Zuo; Gang Jiang; Aijie Mao
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Best practice and validation for interatomic potentials of molecular dynamics modeling of ice in planetary science
deleteComputational Materials Science
IF3.3
delete2026-05-08
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deleteVikentiy Pashuk; Ivan Saika-Voivod; Rocky Taylor; Liam S. Morrissey
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High–frequency phonon driven superconductivity in monoclinic ZrH10 under pressure
deleteComputational Materials Science
IF3.3
delete2026-05-06
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deleteLingjuan Hao; Jing Zhao; Ruixia Shi; Zhongtang Huo; Xiaojing Zhang; Dingding Zhang; Zhixuan Chen; Zhikang Yuan; Peng Zhao; Dongli Yu
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The interfacial properties of different crystal forms of ceramics ZrO2 (001) / W (001) by first principles study
deleteComputational Materials Science
IF3.3
delete2026-05-05
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PREAI
deleteYunchao Zhao; Liujie Xu; Zhou Li; Jinghong Yang; Shizhong Wei
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Ground-state structure search of defective high-entropy alloys using machine-learning potentials and Monte Carlo sampling
deleteComputational Materials Science
IF3.3
delete2026-05-05
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PREAI
deleteSiya Zhu; Raymundo Arróyave
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Theoretical investigation of C, N and O insertion and diffusivity in the α2-Ti 3Al-D0 19 system
deleteComputational Materials Science
IF3.3
delete2026-05-05
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deleteKamal Nayan Goswami; Jean-Philippe Monchoux; Damien Connétable
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Interfacial stability and corrosion mechanisms of oxide-doped CaF2-MgF2 eutectics on YSZ substrates: Insights from atomistic simulations
deleteComputational Materials Science
IF3.3
delete2026-05-05
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PREAI
deleteYifan Zhang; M. Mustafa Azeem; Uday Pal; Adam Powell; Yu Zhong
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Hybrid Monte Carlo–MLP prediction of tunneling percolation and conductivity in conductive polymer composites under compressive strain
deleteComputational Materials Science
IF3.3
delete2026-05-04
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deleteYeonJu Lim; SangUn Kim; Jooyong Kim
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Atomic-scale modeling of interfacial cohesive energy in finite-size low-dimensional carbon materials
deleteComputational Materials Science
IF3.3
delete2026-05-04
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PREAI
deleteYoule Chu; Leyi Ying; Chunhua Zhu; Junhua Zhao
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Pressure-driven transition of shock-induced plasticity in aluminum revealed by a machine learning potential
deleteComputational Materials Science
IF3.3
delete2026-05-02
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deleteLilong Luo; Qing-An Li; Xiao-Tong Li; Shan Zhang; Pengfei Guan
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Ab initio electronic stopping power of protons in bcc Fe from a hybrid linear-response TDDFT and LDA-Lindhard approach
deleteComputational Materials Science
IF3.3
delete2026-05-01
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deleteShukri, Abdullah Atef
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Electric-field engineering and SISSO prediction of Schottky barrier heights
deleteComputational Materials Science
IF3.3
delete2026-04-30
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PREAI
deleteQian Chen; Chenghua Sun; Xinjie Wang; Lixuan Wang; Qingguo Xu; Rui Zhang; Jisong Hu; Guoqiang Hao
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Solid solution hardening of α-Ti-Fe: Influence of off-center occupation orientation of Fe
deleteComputational Materials Science
IF3.3
delete2026-04-29
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deleteZi-Han Yu; Shuo Cao; Qing-Miao Hu
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Influence of alkaline-earth metal elements (Mg, Ca and Sr) on the electronic structure, photoelectric and thermodynamic properties of GaN semiconductors: A first-principles investigation
deleteComputational Materials Science
IF3.3
delete2026-04-29
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PREAI
deleteZhengtang Yang; Qiubo Li; Songyang Lv; Zhongxin Wang; Shouzhi Wang; Defu Sun; Zhanguo Qi; Qingbin Liu; Qinjun Xu; Jiaoxian Yu; Lei Zhang
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ELAS3D-Xtal: An OpenMP-accelerated crystal elasticity solver with automated experiment-driven microstructure generation
deleteComputational Materials Science
IF3.3
delete2026-04-29
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deleteJuyoung Jeong; Veera Sundararaghavan
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Atomistic and physics-informed neural network investigation of interfacial debonding in differently aligned nanoinclusions
deleteComputational Materials Science
IF3.3
delete2026-04-29
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PREAI
deletePeiyao Sheng; Wenzhi Yang; Shaojie Gu; Sungmin Yoon; Zengtao Chen; Yi Cui
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Predicting MSene monolayers as high-capacity and fast-charging anodes for lithium-ion batteries: a first-principles study
deleteComputational Materials Science
IF3.3
delete2026-04-28
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deleteQibin Xie; Ziang Ren; Shihui Zou; Peng Shi; Huadong Yuan; Jianmin Luo; Yujing Liu; Jianwei Nai; Xinyong Tao; Yao Wang
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