中国科学院机构知识库网格系统: 检索

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	Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li₁₀GeP₂S₁₂ Solid Electrolyte 期刊论文 OAI收割 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：16/0 \| 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
	Raman spectroscopy and ab initio quantum chemical calculations of ion association behavior in calcium nitrate solution 期刊论文 OAI收割 JOURNAL OF RAMAN SPECTROSCOPY, 2018, 卷号: 49, 期号: 5, 页码: 852-861 作者: Zhu, Fayan; Zhou, Hongxia; Wang, Xiufang; Zhou, Yongquan; Liu, Hongyan \| 收藏 \| 浏览/下载：36/0 \| 提交时间：2018/11/20 Ab Initio Method Calcium Nitrate Component Analysis Ion Pair Raman Spectroscopy
	First-principles study of the atomic and electronic properties of (100) stacking faults in BaSnO3 crystal 期刊论文 OAI收割 CHEMICAL PHYSICS LETTERS, 2018, 卷号: 694, 页码: 65-69 作者: Xue, YB; Wang, WY; Guo, Y; Guo, Y (reprint author), Anyang Inst Technol, Dept Chem & Environm Engn, Anyang 455000, Peoples R China. \| 收藏 \| 浏览/下载：49/0 \| 提交时间：2018/06/05 Total-energy Calculations Augmented-wave Method Doped Basno3 Ab-initio Barium Stannate 1st Principles Thin-films Basis-set Perovskite Ceramics
	First-principles study on structural, mechanical and electronic properties of thorium dichalcogenides under high pressure 期刊论文 OAI收割 JOURNAL OF NUCLEAR MATERIALS, 2018, 卷号: 508, 期号: -, 页码: 147-153 作者: Guo, YL; Chen, JC; Wang, CY; Jiao, ZY; Ke, XZ \| 收藏 \| 浏览/下载：44/0 \| 提交时间：2019/12/17 TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD AB-INITIO BASIS-SET STABILITY PHASE TRANSITION PARAMETERS CARBIDE STATE
	First-principles study of the bonding characteristics of TiAl(111)/Al2O3(0001) interface 期刊论文 OAI收割 Intermetallics, 2015, 卷号: 60, 页码: 58-65 B. D.; Dai Wang, J. H.; Wu, X.; Song, Y.; Yang, R. 收藏 \| 浏览/下载：31/0 \| 提交时间：2015/05/08 Intermetallics Oxidation Ab-initio calculations Phase interfaces alpha-al2o3 0001 surface initio molecular-dynamics titanium aluminide alloys augmented-wave method ti-al intermetallics ab-initio oxidation behavior gamma-tial(111) surface electronic-structure universal features
	A new phase of ThC at high pressure predicted from a first-principles study 期刊论文 OAI收割 PHYSICS LETTERS A, 2015, 卷号: 379, 期号: 26-27, 页码: 1607—1611 作者: Guo, YL; Qiu, WJ; Ke, XZ; Huai, P; Cheng, C 收藏 \| 浏览/下载：26/0 \| 提交时间：2015/12/09 CRYSTAL-STRUCTURE PREDICTION TOTAL-ENERGY CALCULATIONS THORIUM MONOCARBIDE THC AUGMENTED-WAVE METHOD EQUATION-OF-STATE AB-INITIO BASIS-SET CARBIDE TRANSITIONS PRINCIPLES
	Magnetic effect on the interfacial energy of the Ni(111)/Cr(110) interface 期刊论文 OAI收割 Journal of Physics-Condensed Matter, 2014, 卷号: 26, 期号: 35 S. Lu; H. L. Zhang; Q. M. Hu; M. P. J. Punkkinen; B. Johansson; L. Vitos 收藏 \| 浏览/下载：30/0 \| 提交时间：2015/01/14 Ni/Cr interface interfacial energy work of separation ab initio ni-cr alloy augmented-wave method fcc-bcc boundaries ab-initio crystallography simulation morphology metals misfit shape
	The dependence of SO3 dissociation on the diameter of single-wall carbon nanotubes based on first-principles calculations 期刊论文 OAI收割 Chemical Physics Letters, 2014, 卷号: 608, 页码: 1-5 W. Shen; F. Li; C. Liu; L. C. Yin 收藏 \| 浏览/下载：16/0 \| 提交时间：2015/01/14 situ raman-spectroscopy augmented-wave method electronic-structure in-situ preferential growth ab-initio nanoparticles contaminants adsorption reactivity
	First-principles study of thermodynamic properties and solubility of aluminum-rare-earth intermetallics 期刊论文 OAI收割 Computational Materials Science, 2014, 卷号: 90, 页码: 56-60 X. D. Zhang; S. Q. Wang 收藏 \| 浏览/下载：17/0 \| 提交时间：2014/07/03 First-principles calculations Aluminum-rare-earth intermetallics Thermodynamics properties Solubility al-sc alloy total-energy calculations augmented-wave method ab-initio phase boundaries creep-properties al(sc) alloys basis-set precipitation al3sc