中国科学院机构知识库网格系统: 检索

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	Partition model for trace elements between liquid metal and silicate melts involving the interfacial transition structure: An exploratory two-phase first-principles molecular dynamics study 期刊论文 OAI收割 JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 364, 页码: 14 作者: Sun, Yiwei; Qian, Guoyu; Pang, Sheng; Lu, Jijun; Guo, Jianwei \| 收藏 \| 浏览/下载：31/0 \| 提交时间：2023/02/24 Partition model of trace elements Two-phase first-principles molecular dynamics Local coordination structure Interfacial transition structure Silicon slag refining
	The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文 OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5 作者: Huang, Yuanchao; Peng, Xiao \| 收藏 \| 浏览/下载：22/0 \| 提交时间：2021/10/15 Aluminum oxide Density functional theory Synchro-shear phase transformation model Alumina Phase transformation First-principles calculations
	The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文 OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 863, 页码: 5 作者: Huang, Yuanchao; Peng, Xiao; Chen, Xing-Qiu \| 收藏 \| 浏览/下载：21/0 \| 提交时间：2021/10/15 Aluminum oxide Density functional theory Synchro-shear phase transformation model Alumina Phase transformation First-principles calculations
	Integrated modeling of molar volume of the sigma phase aided by first-principles calculations 期刊论文 OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 791, 页码: 994-1004 作者: Liu, Wei; Lu, Xiao-Gang; Wang, Hao; Liu, Yi; Hu, Qing-Miao \| 收藏 \| 浏览/下载：20/0 \| 提交时间：2021/02/02 sigma phase molar volume compound energy formalism (CEF) first-principles calculations integrated thermodynamic and molar volume model
	Oxygen vacancy mediated La1-xCexFeO3-delta perovskite oxides as efficient catalysts for CWAO of acrylic acid by A-site Ce doping 期刊论文 OAI收割 APPLIED CATALYSIS B-ENVIRONMENTAL, 2019, 卷号: 245, 页码: 20-28 作者: Sun, Wenjing; Wei, Huangzhao; An, Lu Yang; Jin, Chengyu; Wu, Huiling \| 收藏 \| 浏览/下载：77/0 \| 提交时间：2019/06/25 Catalytic wet air oxidation La1-xCexFeO3-delta Synergistic mechanism Generalized kinetic model First-principles calculations
	First-principles study of the vibrational characteristics of the heavy element substitution on Cu3SbSe3 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2019, 卷号: 156, 页码: 167 作者: Xue, Junling; Zhang, Wenqing; Xi, Lili; Guo, Yongliang; Sun, Xinjun \| 收藏 \| 浏览/下载：85/0 \| 提交时间：2019/12/31 The lattice thermal conductivity (LTC) Debye-Callaway model Thermoelectric materials First-principles calculations
	Assessment of the CSL and SU models for bcc-Fe grain boundaries from first principles 期刊论文 OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2016, 卷号: 122, 页码: 22-29 Xu, Jian; Jiang, Yong; Yang, Litong; Li, Jiangxu 收藏 \| 浏览/下载：30/0 \| 提交时间：2016/08/22 Fe Grain boundary Coincident site lattice model Structural unit model First principles
	Using IRI and GSM TIP model results as environment for HF radio wave propagation model during the geomagnetic storm occurred on September 26-29, 2011 期刊论文 OAI收割 ADVANCES IN SPACE RESEARCH, 2015, 卷号: 56, 期号: 9, 页码: 2012-2029 作者: Kotova, D. S.; Klimenko, M. V.; Klimenko, V. V.; Zakharov, V. E.; Ratovsky, K. G. \| 收藏 \| 浏览/下载：17/0 \| 提交时间：2017/11/27 HF radio wave propagation model IRI model First principles model Ionosonde F3 layer Geomagnetic storm
	{112} < 1 11 > Twinning during omega to body-centered cubic transition 期刊论文 OAI收割 Acta Materialia, 2014, 卷号: 62, 页码: 122-128 S. Q. Wu; D. H. Ping; Y. Yamabe-Mitarai; W. L. Xiao; Y. Yang; Q. M. Hu; G. P. Li; R. Yang 收藏 \| 浏览/下载：25/0 \| 提交时间：2014/02/19 Twin Metals and alloys Titanium alloy Microstructure First-principles calculation multilayer stacking-faults potential model bcc metals alloy deformation transformation approximation martensite phase twins