Unveiling electronic constraints on basal planes of 2D transition metal...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Faling Ling, Shuijie Zhang, Zheng Dai, Shaobo Wang, Yuting Zhao, Li Li, Xianju Zhou, Xiao Tang, Dengfeng...
View ArticleLorenz number and electronic thermoelectric figure of Merit: Thermodynamics...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Yi Wang, Jorge Paz Soldan Palma, Shun-Li Shang, Long-Qing Chen, Zi-Kui Liu
View ArticleAccurate prediction of structural and mechanical properties on amorphous...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Ganesh Kumar Nayak, Prashanth Srinivasan, Juraj Todt, Rostislav Daniel, Paolo Nicolini, David Holec
View ArticleFirst-principle study of hydrogen solubility in bcc iron
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Y. Ngiam, Y. Chen, M.X. Huang
View ArticleSolidification of a quaternary X5CrNi18-10 alloy during laser beam welding...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Muhammad Umar, Marco Seiz, Michael Kellner, Britta Nestler, Daniel Schneider
View ArticleSpecific surface area (SSA) of perovskites with uncertainty estimation approach
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Zied Hosni, Sofiene Achour, Fatma Saadi, Jingru Lin, Jie Sheng, Mohammed Al Qaraghuli
View ArticleOn the numerical sensitivity of cellular automata grain structure predictions...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Matt Rolchigo, Benjamin Stump, John Coleman, Samuel Temple Reeve, Gerry L. Knapp, Alex Plotkowski
View ArticleAccelerated design of age-hardened Mg-Ca-Zn alloys with enhanced mechanical...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Chenhui Zhang, Yuhui Zhang, Benpeng Ren, Yurong Wu, Yanling Hu, Yanfu Chai, Longshan Xu, Qinghang Wang
View ArticleThermally induced evolution in non-hydrogenated and hydrogenated amorphous...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Shusen Guo, Zhaoxi Zhao, Jie Lv, Suhua Xiao, Yongshun Luo
View ArticleMachine learning research advances in energy storage polymer-based dielectrics
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Qixin Yuan, Dong Yue, Zhe Zhang, Yu Feng, Qingguo Chen
View ArticleQuantitative analysis of the prediction performance of a Convolutional Neural...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Luis Martín-Encinar, Daniele Lanzoni, Andrea Fantasia, Fabrizio Rovaris, Roberto Bergamaschini, Francesco...
View ArticleMachine learning-accelerated molecular dynamics calculations for...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Shun Li, Lantao Fang, Tao Liu, Xuping Wang, Bing Liu, Yuanyuan Zhang, Xianshun Lv, Lei Wei
View ArticleOrientation selection in alloy dendritic evolution during melt-pool...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Saurabh Tiwari, Supriyo Ghosh
View ArticleConcept for databased material property description along the process chain...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Jing Wang, Hannah Naber, Marc Ackermann, Frederike Brasche, Alexander Gramlich, Ulrich Krupp
View ArticleEffect of surface polarity on the structure and dynamics of liquids at the...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Housheng Shen, Minghao Lai, Rui Li, Dan Pan, Xiao Yang, Xiaoning Yang, Zhijun Xu
View ArticleCoarse-grained modeling and multi-properties simulation of amorphous...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Xueming Yang, Tianfu Yu, Xiaozhong Zhang, Yongfu Ma, Jianfei Xie
View ArticleAccurate prediction of crystal structures and electronic structures of...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Kin Pong Ao, Junyi Zhu
View ArticleHigh-throughput screening of ternary and quaternary chalcogenide...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Md Habibur Rahman, Arun Mannodi-Kanakkithodi
View ArticleThe magnetism of two-dimensional non-magnetic borides Mo2B2 induced by doping...
Publication date: 5 February 2025Source: Computational Materials Science, Volume 249Author(s): Honghai Zhang, Dongni Wu, Yangfang Liao, Jing Xie
View ArticleImproving microstructures segmentation via pretraining with synthetic data
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