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浏览/检索结果: 共146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 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   Prediction of chemical short-range order in high-/medium-entropy alloys 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 169, 页码: 115-123 作者:  Cao, Pei-Yu;  Wang, Jing;  Jiang, Ping;  Wang, Yun-Jiang;  Yuan, Fu-Ping   |  收藏  |  浏览/下载：75/0  |  提交时间：2023/10/10 Short-range order  High-entropy alloy  Microstructure  First-principles calculation  Gibbs free energy  Local electronic density of states   Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations 期刊论文  OAI收割 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748 作者:  Tan, Yongkang;  Tao, Xiaoma;  Ouyang, Yifang;  Peng Q(彭庆)   |  收藏  |  浏览/下载：22/0  |  提交时间：2024/02/05 Irida-graphene  Hydrogen storage  Titanium decoration  First-principles calculation   Thermoelectric Properties of Mg3(Bi,Sb)2 under Finite Temperatures and Pressures: A First-Principles Study 期刊论文  OAI收割 NANOMATERIALS, 2024, 卷号: 14, 期号: 1, 页码: 17 作者:  Peng Q(彭庆);  Ma, Xinjie;  Yang, Xiaoyu;  Yuan XZ(袁晓泽);  Chen, XiaoJia   |  收藏  |  浏览/下载：16/0  |  提交时间：2024/02/19 thermoelectric materials  PBE-D3  vdW-DFq  first-principles calculation  Mg3Bi2-vSbv  MatCloud   High-temperature inter-mineral potassium isotope fractionation in ultrapotassic and granitic rocks: Implications for the potassium isotopic compositions of arc magmas 期刊论文  OAI收割 CHEMICAL GEOLOGY, 2023, 卷号: 641, 页码: 15 作者:  Yang, Tinggen;  Liu, Haiyang;  Li, Yonghui;  Xue, Ying-Yu;  Li, Xiaoqiang   |  收藏  |  浏览/下载：36/0  |  提交时间：2024/04/07 Potassium isotopes  Inter-mineral potassium isotope fractionation  First-principles calculation  Amphibole  Arc magma   Understanding the effect of cobalt on the precipitation hardening behavior of the maraging stainless steel 期刊论文  OAI收割 JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T, 2023, 卷号: 27, 页码: 6719-6728 作者:  Tian, Jialong;  Zhou, Gang;  Wang, Wei;  Hu, Qingmiao;  Jiang, Zhouhua   |  收藏  |  浏览/下载：16/0  |  提交时间：2024/01/07 Maraging stainless steel  Precipitation hardening  Atom probe tomography  First -principles calculation   Assessing Effects of van der Waals Corrections on Elasticity of Mg3Bi2-xSbx in DFT Calculations 期刊论文  OAI收割 MATERIALS, 2023, 卷号: 16, 期号: 19, 页码: 15 作者:  Peng, Qing;  Ma, Xinjie;  Yang, Xiaoyu;  Zhao, Shuai;  Yuan, Xiaoze   |  收藏  |  浏览/下载：31/0  |  提交时间：2023/11/13 thermoelectric materials  PBE-D3  vdW-DFq  first-principles calculation  Mg3Bi2-xSbx   Latent Heat of TB18 Titanium Alloy during β to a Phase Transition by DSC and First-Principles Methods 期刊论文  OAI收割 ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2023, 页码: 13 作者:  Jia, Yan-Di   |  收藏  |  浏览/下载：13/0  |  提交时间：2024/01/08 High-strength titanium alloys  Latent heat  Phase transition  Differential scanning calorimetry (DSC)  First-principles calculation   Mn substitution and distribution in goethite and influences on its photocatalytic properties: A combined study using first-principles calculations and photocatalytic experiments 期刊论文  OAI收割 AMERICAN MINERALOGIST, 2023, 卷号: 108, 期号: 5, 页码: 968-977 作者:  Liu, Xin;  Liu, Huan;  Zong, Meirong;  Chen, Meng;  He, Hongping   |  收藏  |  浏览/下载：6/0  |  提交时间：2024/08/22 Goethite  Mn substitution  solid solution  band gap  photocatalytic property  first-principles calculation   Atomic-Scale Insights into the Interfacial Polarization Effect in the InGaN/GaN Heterostructure for Solar Cells 期刊论文  OAI收割 ACS APPLIED MATERIALS & INTERFACES, 2022, 页码: 8 作者:  Hao, Xiaodong;  Zhang, Xishuo;  Sun, Benyao;  Yin, Deqiang;  Dong, Hailiang   |  收藏  |  浏览/下载：30/0  |  提交时间：2023/05/09 polarization charge effect  built-in electric field  p-n junction  semipolar InGaN  GaN interface  first principles calculation