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浏览/检索结果: 共10条，第1-10条 帮助 限定条件 发表日期：2021     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 A parallel orbital-updating based optimization method for electronic structure calculations 期刊论文 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：7/0  |  提交时间：2022/04/02 Density functional theory  Electronic structure calculations  Kohn-Sham energy functional minimization problem  Parallel orbital-updating  Optimization method   Effects of Zr-Re/W co-segregation behavior on the thermodynamic stability and fracture strength of γ-Ni/γ'-Ni3Al interface 期刊论文 Physics Letters, Section A: General, Atomic and Solid State Physics, 2021, 卷号: 408 作者:  Ahmed, Fawaz Alnoman Mohammed;  Xue, Hong-Tao;  Tang, Fu-Ling;  Ren, Jun-Qiang;  Lu, Xue-Feng 收藏  |  浏览/下载：17/0  |  提交时间：2022/02/17 Binding energy  Calculations  Density functional theory  Fracture  Fracture toughness  Nickel  Nickel alloys  Segregation (metallography)  Single crystals  Binding strength  Co-segregation  Density-functional-theory  First principle calculations  Formation energies  Interfacial fracture  Ni$-3$/Al  Nickel-based single-crystal superalloy  Pseudogaps  Γ-ni/γ'-ni3al phase interface   Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia 期刊论文 ADVANCED ENGINEERING MATERIALS, 2021, 页码: 8 作者:  Wang, Shuo;  Li, Lei;  San Hui, Kwan;  Bin F(宾峰);  Zhou, Wei 收藏  |  浏览/下载：69/0  |  提交时间：2021/08/16 density functional theory calculations  electrocatalysis  MXene  nitrogen reduction reaction  single-atom catalysts   High Catalytic Performance of Au/Bi2O3 for Preferential Oxidation of CO in H-2 期刊论文 ACS APPLIED MATERIALS & INTERFACES, 2021, 卷号: 13 作者:  Chen, Jing;  Wang, Changlai;  Zong, Cichang;  Chen, Shi;  Wang, Pengcheng 收藏  |  浏览/下载：24/0  |  提交时间：2021/08/30 carbon monoxide  bismuth  gold  heterogeneous catalysis  density functional calculations   The mechanism of theta- to alpha-Al2O3 phase transformation 期刊论文 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 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：20/0  |  提交时间：2021/10/15 Aluminum oxide  Density functional theory  Synchro-shear phase transformation model  Alumina  Phase transformation  First-principles calculations   A Highly Efficient Fe-N-C Electrocatalyst with Atomically Dispersed FeN4 Sites for the Oxygen Reduction Reaction 期刊论文 CHEMCATCHEM, 2021, 页码: 9 作者:  Jin, Xinxin;  Xie, Yan;  Fu, Junhong;  Zhao, Chaoyue;  Xu, Yinghao 收藏  |  浏览/下载：27/0  |  提交时间：2021/10/15 Single atom electrocatalyst  N-doped carbon  Porous structure  Oxygen reduction reaction  Density functional theory calculations   Solute segregation induced stabilizing and strengthening effects on Ni ς3 [110](111) symmetrical tilt grain boundary in nickel-based superalloys 期刊论文 Journal of Materials Research and Technology, 2021, 卷号: 11, 页码: 1281-1289 作者:  Xue, Hongtao;  Luo, Yaqiao;  Tang, Fuling;  Yu, Xuefeng;  Lu, Xuefeng 收藏  |  浏览/下载：23/0  |  提交时间：2021/06/03 Alloying elements  Atoms  Binary alloys  Calculations  Cobalt alloys  Density functional theory  Fracture toughness  Nickel alloys  Segregation (metallography)  Superalloys  Thermodynamic stability  Titanium alloys  Transition metals  Zircaloy  First principles  Grain boundary segregation  Grain-boundaries  Grain-boundary energy  Ni ς3 [110](111) symmetrical tilt grain boundary  Nickel-based superalloys  Stabilizing effects  Strengthening effect  Tilt grain boundary  Work of separation   Catalytic Property and Stability of Subnanometer Pt Cluster on Carbon Nanotube in Direct Propane Dehydrogenation 期刊论文 CHINESE JOURNAL OF CHEMISTRY, 2021, 页码: 5 作者:  Sun, Xiaoying;  Xue, Jiahui;  Ren, Yu;  Li, Xinyu;  Zhou, Lijing 收藏  |  浏览/下载：41/0  |  提交时间：2021/03/15 Heterogeneous catalysis  Supported catalysts  Platinum  Density functional calculations  Dehydrogenation   First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface 期刊论文 JOURNAL OF ELECTRONIC MATERIALS, 2021, 卷号: 50, 期号: 4, 页码: - 作者:  Hu, Wei;  An, Junpeng;  Si, Fengjuan;  Xue, Hongtao;  Tang, Fuling 收藏  |  浏览/下载：7/0  |  提交时间：2021/03/12 Binding energy  Bromine compounds  Calculations  Chemical bonds  Density functional theory  Electronic properties  Lattice mismatch  Lattice theory  Lead compounds  Perovskite  Perovskite solar cells  Semiconductor quantum wells  Doping modification  First-principles calculation  First-principles study  Heterogeneous interfaces  Interface control  Interface orientation  Microscopic properties  Theoretical research