机构

• 金属研究所 [22]
• 大连化学物理研究所 [3]
• 地球化学研究所 [3]
• 物理研究所 [2]
• 福建物质结构研究所 [2]
• 力学研究所 [1]
• 更多

采集方式

• OAI收割 [40]

内容类型

• 期刊论文 [40]

发表日期

• 2024 [1]
• 2023 [1]
• 2021 [3]
• 2020 [4]
• 2019 [2]
• 2017 [4]
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学科主题

• Metallurgy... [2]
• Chemistry [1]
• Materials ... [1]
• Physics [1]

筛选

浏览/检索结果: 共40条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 First-principles study on the electronic structure of Pb10-xCux(PO4)6O ( x=0, 1) 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 66-70 作者:  Lai, Junwen;  Li, Jiangxu;  Liu, Peitao;  Sun, Yan;  Chen, Xing-Qiu   |  收藏  |  浏览/下载：19/0  |  提交时间：2024/01/08 First-principles calculations  Density functional theory  Electronic structure  Superconductivity  Flat bands  Strongly correlated electrons   Diffusional Isotope Effect Based on the Transition-State Theory of Interstitial Mechanism in Solids 期刊论文  OAI收割 ACS Earth and Space Chemistry, 2023, 卷号: 7, 页码: 28–40 作者:  Xuefang Li;  Yining Zhang;  Yun Liu   |  收藏  |  浏览/下载：46/0  |  提交时间：2023/05/16 Interstitial Diffusion, Isotope Effect, Transition-state Theory, First-principles Calculations, Helium Diffusion, Forsterite   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   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   Metal-N-4@Graphene as Multifunctional Anchoring Materials for Na-S Batteries: First-Principles Study 期刊论文  OAI收割 NANOMATERIALS, 2021, 卷号: 11 作者:  Yang, Kaishuai;  Liu, Dayong;  Sun, Yiling;  Qian, Zhengfang;  Zhong, Shengkui   |  收藏  |  浏览/下载：25/0  |  提交时间：2021/06/21 anchoring materials  shuttling effect  Na-S battery  metal-N-4@Graphene  first-principles theory   Partitioning of sulfur between solid and liquid iron under Earth's core conditions: Constraints from atomistic simulations with machine learning potentials 期刊论文  OAI收割 GEOCHIMICA ET COSMOCHIMICA ACTA, 2020, 卷号: 291, 页码: 5-18 作者:  Zhang, Zhigang;  Csanyi, Gabor;  Alfe, Dario   |  收藏  |  浏览/下载：28/0  |  提交时间：2021/01/08 Partition coefficient  Sulfur  Earth's core  First principles  Machine learning  Light elements  Density functional theory   Tests on the Accuracy and Scalability of the Full-Potential DFT Method Based on Multiple Scattering Theory 期刊论文  OAI收割 FRONTIERS IN CHEMISTRY, 2020, 卷号: 8, 页码: 590047 作者:  Cao PY(曹沛宇);  Fang J;  Gao XY;  Tian FY;  Song HF   |  收藏  |  浏览/下载：40/0  |  提交时间：2021/02/09 first principles  Korringa-Kohn-Rostoker (KKR)  multiple scattering theory (MST)  full potential  elastic constants   Converse flexoelectricity around ferroelectric domain walls 期刊论文  OAI收割 ACTA MATERIALIA, 2020, 卷号: 191, 页码: 158-165 作者:  Wang, Y. J.;  Tang, Y. L.;  Zhu, Y. L.;  Feng, Y. P.;  Ma, X. L.   |  收藏  |  浏览/下载：29/0  |  提交时间：2021/02/02 Flexoelectricity  Ferroelectric domain walls  Transmission electron microscope  Landau-Ginzburg-Devonshire theory  First-principles calculations   Converse flexoelectricity around ferroelectric domain walls 期刊论文  OAI收割 ACTA MATERIALIA, 2020, 卷号: 191, 页码: 158-165 作者:  Wang, Y. J.;  Tang, Y. L.;  Zhu, Y. L.;  Feng, Y. P.;  Ma, X. L.   |  收藏  |  浏览/下载：11/0  |  提交时间：2021/02/02 Flexoelectricity  Ferroelectric domain walls  Transmission electron microscope  Landau-Ginzburg-Devonshire theory  First-principles calculations   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