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	Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li₁₀GeP₂S₁₂ Solid Electrolyte 期刊论文 MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14 作者: Qi, Changlin; Zhou, Yuwei; Yuan XZ(袁晓泽); Peng Q(彭庆); Yang, Yong 收藏 \| 浏览/下载：0/0 \| 提交时间：2024/05/27 Li10GeP2S12 solid electrolyte first-principles calculation Ewald-summation-based electrostatic energy machine learning- and active-learning-based LAsou method ab initio molecular dynamics
	Investigations of Structural, Electronic and Magnetic Properties of MnSe under High Pressure 期刊论文 MATERIALS, 2022, 卷号: 15 作者: Zhao, Jing; Zhang, Hanxing; Niu, Caoping; Wang, Xianlong 收藏 \| 浏览/下载：59/0 \| 提交时间：2022/03/21 high pressure first-principles method phase transition spin crossover MnSe
	Which of the nickel-rich NCM and NCA is structurally superior as a cathode material for lithium-ion batteries? 期刊论文 JOURNAL OF MATERIALS CHEMISTRY A, 2021, 卷号: 9, 期号: 23, 页码: 13540-13551 作者: Wang, Bo; Zhang, Fei-long; Zhou, Xin-an; Wang, Peng; Wang, Jie 收藏 \| 浏览/下载：14/0 \| 提交时间：2021/10/14 Aluminum compounds Calculations Cathode materials Cathodes Chemical bonds Dissolution Manganese Manganese compounds Oxygen vacancies Precipitation (chemical) Stability Chemical compositions Coprecipitation method First-principles calculation Lithium-ion power batteries Octahedral coordination Structural stabilities Systematic research Transition metal atoms
	The unusual tribological properties of graphene/antimonene heterojunctions: A first-principles investigation 期刊论文 Materials, 2021, 卷号: 14, 期号: 5, 页码: 1-11 作者: Jiang, Xian; Lu, Zhibin; Zhang, Renhui 收藏 \| 浏览/下载：13/0 \| 提交时间：2021/04/12 Friction Graphene Heterojunctions Computational realization Contacting surfaces First principles method First-principles investigations Lateral interactions Super-low frictions Tribological properties Two Dimensional (2 D)
	Effect of Co-Doping on the Stability of γ'-Ni3Al: A First-Principles Study 期刊论文 Xiyou Jinshu Cailiao Yu Gongcheng/Rare Metal Materials and Engineering, 2020, 卷号: 49, 期号: 8, 页码: 2746-2753 作者: Li, Yamin; Chen, Yinping; Liu, Hongjun 收藏 \| 浏览/下载：17/0 \| 提交时间：2020/12/18 Atoms Charge transfer Chemical bonds Density functional theory Electronic density of states Electrons Fermi level Heat treatment Nickel compounds Stability Bonding characteristics Bonding electrons Density difference First-principles density functional theory First-principles study Formation enthalpy Orbital hybridization Plane-wave pseudopotential method
	Hydrogen storage capacity of alkali metal atoms decorated porous graphene 期刊论文 Wuli Xuebao/Acta Physica Sinica, 2020, 卷号: 69, 期号: 6 作者: Yuan, Li-Hua; Gong, Ji-Jun; Wang, Dao-Bin; Zhang, Cai-Rong; Zhang, Mei-Ling 收藏 \| 浏览/下载：6/0 \| 提交时间：2020/11/14 Adatoms Atoms Desorption Flow of solids Gas adsorption Graphene Lithium Molecular dynamics Molecules Nanopores System stability Temperature Van der Waals forces Ab initio molecular dynamics Ab initio molecular dynamics simulation Charge density difference First principles method Generalized gradient approximations Hydrogen adsorption capacity Hydrogen storage capacities Van Der Waals interactions
	Site Occupation of Nb in gamma-TiAl: Beyond the Point Defect Gas Approximation 期刊论文 ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2019, 卷号: 32, 期号: 12, 页码: 1511-1520 作者: Diao, Wei; Ye, Li-Hua; Ji, Zong-Wei; Yang, Rui; Hu, Qing-Miao 收藏 \| 浏览/下载：8/0 \| 提交时间：2021/02/02 Site preference Titanium aluminides Special quasi-random structures First principles method
	Comparison of geometry models in the study of perovskite heterostructures 期刊论文 Applied Surface Science, 2019, 卷号: Vol.475, 页码: 185-190 作者: Li Guan; Fengxue Tan; Guangming Shen; Yanan Liang; Xiaofang Xu 收藏 \| 浏览/下载：2/0 \| 提交时间：2019/12/13 Perovskite heterostructure Theoretical models Surface termination First-principles method
	Silver-modified MoS2 nanosheets as a high-efficiency visible-light photocatalyst for water splitting 期刊论文 2019, 卷号: 45, 页码: 14449-14456 作者: Li, Meiqin; Cui, Zhen; Li, Enling 收藏 \| 浏览/下载：5/0 \| 提交时间：2019/12/20 Ag-doped MoS2 nanosheets Photocatalysis Hydrothermal method First principles
	Computational prediction of high thermoelectric performance in p-type CuGaTe2 with a first-principles study 期刊论文 COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 158, 页码: 369-375 - 收藏 \| 浏览/下载：3/0 \| 提交时间：2020/01/03 Thermoelectric First-principles method P-type CuGaTe2 Thermal conductivity

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