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Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Xinyu He, Yingjiao Zhai, Jinhua Li, Fujun Liu
View ArticleCross-luminescence in BaF2 crystals doped with M3+ and RE3+ ions: Hybrid...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Alexander Platonenko, Andrei Chesnokov, Kirill Chernenko, Vladimir Pankratov
View ArticleSurrogate modeling of microstructure prediction in additive manufacturing
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Arulmurugan Senthilnathan, Paromita Nath, Sankaran Mahadevan, Paul Witherell
View ArticleInvestigating the ferroelectric phases of sodium niobate: A computational...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Jesus A.M. Alvarenga, José A.S. Laranjeira, Guilherme S.L. Fabris, Julio R. Sambrano, Mario L. Moreira,...
View ArticleA first-principles study of band structure modulation at TiO2 heterogeneous...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Shuai Li, Peng Li, Yixiao Jiang, Xiang Li, Sheng Zhang, Ziyi Sun, Tingting Yao, Chunlin Chen
View ArticleMetal-organic framework formation by [Fe4S4] clusters offers promising...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Fatemeh Keshavarz, Elham Mazarei, Atlas Noubir, Bernardo Barbiellini
View ArticleMechanical properties of the multilayer polymer films: Molecular dynamics...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Sofia D. Melnikova, Sergey V. Larin
View ArticleUtilizing deep learning for swift analysis of high-throughput spectroscopic...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Xiaocha He, Juan Zuo, Wenhui Zhang, Andrei Ionut Mardare, Chaohui Guan, Tenglei Han, Dewei Zhao
View ArticleRole of Zr in Cu-rich single-phase and nanocomposite Cu-Zr: Molecular...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): J. Houska, M. Zhadko, R. Cerstvy, D. Thakur, P. Zeman
View ArticleThe effects of biaxial strain and sulfur/boron doping on the photocatalytic...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Yongde Yao, Fujian Tang, Shangtong Yang
View ArticleStructural, electronic, and optical properties of two-dimensional bilayer...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Nasir Shehzad, Ismail Shahid, Fazle Subhan, Waheed-Ur-Rahman, Meng-Qu Cai
View ArticlePressure waves induced by the bcc-hcp phase transition in dynamically loaded...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): N. Amadou, T. de Rességuier
View ArticleDeveloping Mode I cohesive traction laws for crystalline Ultra-high molecular...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): I.A. Mukherjee, M.A.N. Dewapriya, J.W. Gillespie, J.M. Deitzel
View ArticleN-body interatomic potential for molecular dynamics simulations of...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): V.N. Maksimenko, A.G. Lipnitskii, V.N. Saveliev, A.I. Kartamyshev, A.V. Vyazmin, D.O. Poletaev
View ArticleUltrafast water diffusion along the interface between oxidized and pristine...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Anastasia Zelenina, Ekaterina V. Skorb, Daria V. Andreeva, Nikita Orekhov
View ArticleAtomic mechanisms of oxidative behavior of ferrochromium alloys by...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Zongxiao Zhu, Jialong Wang, Dingfeng Qu, Zhilong Zhao, Hui Tan, Qichun Sun, Tao Zheng
View ArticleData driven studies of magnetic ground state and transition temperature in...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Weidong Wang, Runhu Xiao, Shiwei Zhu, Changsheng Song
View ArticleRapid prediction of the corrosion behaviour of coated biodegradable magnesium...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Songyun Ma, Dawei Zhang, Peilei Zhang, Bernd Markert
View ArticleSize scalability of Monte Carlo simulations applied to oxidized polypyrrole...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Greg Helmick, Yoseph Abere, Estela Blaisten-Barojas
View ArticleSimulation of stochastic discrete dislocation dynamics in ductile Vs brittle...
Publication date: 31 January 2025Source: Computational Materials Science, Volume 247Author(s): Santosh Chhetri, Maryam Naghibolhosseini, Mohsen Zayernouri
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