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浏览/检索结果: 共433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 Single-dislocation ultraviolet light emission 期刊论文  OAI收割 ACTA MATERIALIA, 2023, 卷号: 257, 页码: 9 作者:  Yan, Xuexi;  Jin, Qianqian;  Jiang, Yixiao;  Yao, Tingting;  Wang, Xinwei   |  收藏  |  浏览/下载：16/0  |  提交时间：2024/01/08 Threading dislocations  Band gap  Transmission electron microscopy  Electron energy-loss spectroscopy  First-principles calculations  Cathodoluminescence  AlN   Calculation and prediction of sliding energy barriers by ffrst-principles combined with machine learning 期刊论文  OAI收割 Ceramics International, 2023, 期号: 49, 页码: 24752–24761 作者:  Yuan Niu;  Yun Wang;  Minjuan He;  Wenhao He;  Zhenghua Zha   |  收藏  |  浏览/下载：33/0  |  提交时间：2024/01/02 First-principles calculations  Machine learning  Maximum sliding energy barrier  Elemental 2D materials  Friction  Interfacial charge transfer   Enhanced strength-ductility synergy via high dislocation density-induced strain hardening in nitrogen interstitial CrMnFeCoNi high-entropy alloy 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 141, 页码: 184-192 作者:  Li, Huabing;  Han, Yu;  Feng, Hao;  Zhou, Gang;  Jiang, Zhouhua   |  收藏  |  浏览/下载：32/0  |  提交时间：2023/05/09 High-entropy alloy  Interstitials  Mechanical properties  First-principles calculations  Stacking fault energy   Design and optimization of the composition and mechanical properties for non-equiatomic CoCrNi medium-entropy alloys 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 139, 页码: 232-244 作者:  Yan, J. X.;  Zhang, Z. J.;  Zhang, P.;  Liu, J. H.;  Yu, H.   |  收藏  |  浏览/下载：46/0  |  提交时间：2023/05/09 Medium-entropy alloys  First-principles calculations  Phase stability  Stacking-fault energy  Strength  Ductility   The effect of loading modes on the strain-dependent energy gap of CdTe quantum dots: A first-principles study 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2023, 卷号: 217, 页码: 7 作者:  Wang, Jundiao;  Shi, Ronghao;  Xiao, Pan;  Xiao P(肖攀);  Shi RH(史荣豪)   |  收藏  |  浏览/下载：23/0  |  提交时间：2023/02/20 CdTe quantum dots  First-principles calculations  Strain-dependent energy gap  Loading modes   The thermal and elastic properties of U3Si5 and their variations induced by incorporated aluminum 期刊论文  OAI收割 JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 558 作者:  Zha, Xian-Hu;  Fu, Chen;  Bai, Xiaojing;  Lang, Jiajian;  Luo, Jing-Ting   |  收藏  |  浏览/下载：118/0  |  提交时间：2021/12/01 TOTAL-ENERGY CALCULATIONS  THERMOPHYSICAL PROPERTIES  1ST-PRINCIPLES INVESTIGATIONS  ELECTRONIC-STRUCTURES  POWDER-METALLURGY  FUEL  ACCIDENT  BEHAVIOR  PERFORMANCE  FABRICATION   Coexistence of trihexagonal and star-of-David pattern in the charge density wave of the kagome superconductor AV3Sb5 期刊论文  OAI收割 PHYSICAL REVIEW B, 2022, 卷号: 106, 期号: 24, 页码: L241106 作者:  Hu, Yong;  Wu, Xianxin;  Ortiz, Brenden R.;  Han, Xinloong;  Plumb, Nicholas C.   |  收藏  |  浏览/下载：30/0  |  提交时间：2023/01/16 TOTAL-ENERGY CALCULATIONS  LIQUID GROUND-STATE   AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文  OAI收割 SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745 作者:  Gao, Bin;  Hu, Guanghu;  Kuang, Yang;  Liu, Xin   |  收藏  |  浏览/下载：24/0  |  提交时间：2023/02/07 Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability   Nitrogen-tailored quasiparticle energy gaps of polyynes 期刊论文  OAI收割 CHINESE PHYSICS. B, 2022, 卷号: 31, 期号: 12 作者:  Zhang Kan;  Li Jiling;  Liu Peitao;  Yang Guowei;  Shi Lei   |  收藏  |  浏览/下载：13/0  |  提交时间：2024/01/08 polyyne  nitrogen-doping  quasiparticle energy gap  GW calculations   A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL PHYSICS, 2021, 卷号: 445, 页码: 17 作者:  Dai, Xiaoying;  Liu, Zhuang;  Zhang, Xin;  Zhou, Aihui   |  收藏  |  浏览/下载：32/0  |  提交时间：2022/04/02 Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method