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	Effects of pressure on the generalized stacking fault energy and twinning propensity of face-centered cubic metals 期刊论文 OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 866, 页码: 12 作者: Yan, J. X.; Zhang, Z. J.; Yu, H.; Li, K. Q.; Hu, Q. M. \| 收藏 \| 浏览/下载：38/0 \| 提交时间：2021/10/15 Molecular dynamics simulations First-principles calculations High-pressure High entropy alloy Twinning Phase transitions
	Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations 期刊论文 OAI收割 Geochimica et Cosmochimica Acta, 2019, 卷号: 250, 页码: 117-129 作者: Wenzhong Wang; Chen Zhou; Yun Liu; Zhongqing Wu; Fang Huang \| 收藏 \| 浏览/下载：19/0 \| 提交时间：2020/09/21 Mg Isotopes Equilibrium Fractionation Density Functional Theory First-principles Molecular Dynamics Simulations Aqueous mg2+concentration Effect Carbonates Brucite
	Equilibrium Mg isotope fractionation among aqueous Mg2+, carbonates, brucite and lizardite: Insights from first-principles molecular dynamics simulations 期刊论文 OAI收割 Geochimica et Cosmochimica Acta, 2019, 卷号: 250, 页码: 117-129 作者: Wenzhong Wang; Chen Zhou; Yun Liu; Zhongqing Wu; Fang Huang \| 收藏 \| 浏览/下载：19/0 \| 提交时间：2020/12/04 Mg Isotopes Equilibrium Fractionation Density Functional Theory First-principles Molecular Dynamics Simulations Aqueous Mg2++ Concentration Effect Carbonates Brucite
	The first principle studies of the structural and vibrational properties of solid -HMX under compression 期刊论文 OAI收割 Molecular Physics, 2008, 卷号: 106, 期号: 21-23, 页码: 2569-2580 L. Y. Lu; D. Q. Wei; X. R. Chen; D. Lian; G. F. Ji; Q. M. Zhang; Z. Z. Gong 收藏 \| 浏览/下载：26/0 \| 提交时间：2012/04/13 -HMX crystal 1 first principles calculations 3 structure and vibrational 5 frequencies under compression 7-tetranitro-1 beta-cyclotetramethylene tetranitramine 3 generalized gradient 5 approximation 7-te molecular-dynamics simulations electronic-structure