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浏览/检索结果: 共7条，第1-7条 帮助 限定条件 发表日期：2022     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 First-principles calculation of the resistance to lead-bismuth eutectic corrosion on Fe (111) surface of austenitic stainless steel 期刊论文 Surface Science, 2022, 卷号: 725 作者:  Long, Xinglin;  Shi, Jingli;  Zhu, Jun;  Wan, Lei;  Gao, Tao 收藏  |  浏览/下载：31/0  |  提交时间：2022/08/09 Alloying  Alloying elements  Aluminum corrosion  Atoms  Austenitic stainless steel  Bismuth  Calculations  Corrosion inhibitors  Corrosive effects  Density functional theory  Eutectics  Steel corrosion  Adsorption effect  Adsorption energies  Escape  Fe atoms  First principle calculations  First principles  Lead-bismuth eutectic  Lead-bismuth eutectics  Metal atoms   Effect of alloying elements on the interface of fcc-Fe/Ni3Al by first principle calculations 期刊论文 Computational Materials Science, 2022, 卷号: 214 作者:  Guo, Xin;  Zhou, Jitian;  Zhang, Xingxing;  Yang, Ping;  Ren, Junqiang 收藏  |  浏览/下载：29/0  |  提交时间：2022/09/22 Alloying  Atoms  Austenite  Calculations  Chemical bonds  Density functional theory  Electrons  Density diagram  Differential charge  First principle calculations  First principles  Heat-resistant steel  Interface energy  Interface property  Orbital electrons  Orbitals  Segregation   3D printed geopolymer adsorption sieve for removal of methylene blue and adsorption mechanism 期刊论文 Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2022, 卷号: 648 作者:  Jin, Haize;  Zhang, Yuhang;  Zhang, Xingxing;  Chang, Min;  Li, Cuixia 收藏  |  浏览/下载：31/0  |  提交时间：2022/06/20 Aromatic compounds  Calculations  Density functional theory  Design for testability  Geopolymers  Hydrogen bonds  Ion exchange  Sieves  3-D printing  3D-printing  Adsorption mechanism  Adsorption properties  Adsorption rates  Density-functional theory calculations  First principles  Geopolymer  Methylene Blue  Optimisations   Electron emission mechanism of scandium-tungsten cathodes 期刊论文 INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS, 2022, 卷号: 105, 页码: 5 作者:  Cheng, Yin;  Sun, Yuan;  Zhou, Yizhou;  Wang, Shiyang;  Meng, Jie 收藏  |  浏览/下载：18/0  |  提交时间：2022/07/14 Thermoelectric materials  Crystal structure  Electronic structure  Density functional theory  First-principle calculations   Effects of LiCl template amount on structure, morphology, and electrochemical performance of porous Si@C anodes 期刊论文 Ionics, 2022, 卷号: 28, 期号: 6, 页码: 2635-2648 作者:  Dong, Hong;  Ding, Hao;  Zhang, Ningshuang;  Wang, Jie;  Linhu 收藏  |  浏览/下载：10/0  |  提交时间：2022/06/20 Additives  Anodes  Carbon  Chlorine compounds  Density functional theory  Lithium compounds  Pore size  Porous silicon  Silicon compounds  Size distribution  Carbon anodes  Density-functional theory calculations  Electrochemical performance  Pore-size distribution  Porous silicon carbon  Property  Silicon carbon  Silicon-based  Structure performance  Volume change   Density functional theory research on the adsorption properties of Ti-doped graphene for acetone and other gases 期刊论文 Materials Science in Semiconductor Processing, 2022, 卷号: 138 作者:  Jiang, Lili;  Chen, Zhaoyu;  Cui, Qi;  Xu, Su;  Hou, Xingang 收藏  |  浏览/下载：23/0  |  提交时间：2022/02/17 Carbon dioxide  Charge transfer  Density functional theory  Density of gases  Gas adsorption  Gases  Graphene  Adsorbing materials  Adsorption energies  Adsorption properties  Charge-density analysis  Density-functional-theory  First principle calculations  Industrial production  Partial density of state  Ti doped  Ti-doped graphene   AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文 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：3/0  |  提交时间：2023/02/07 Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability