Based on the discrete variational method with the local-density-functional approximation(DVLDA),we propose molecular cluster models to simulate the physical surface with and without an adsorbed atom respectively.Our D...Based on the discrete variational method with the local-density-functional approximation(DVLDA),we propose molecular cluster models to simulate the physical surface with and without an adsorbed atom respectively.Our DV-LDA calculations favor the atomic exchange process along the[100]direction for AI self-diffusion on AI fcc(001)surfaces and the atomic bridge hopping process along the[110]direction for Cu self-diffusion on Cu fcc(001)surfaces.Based on all available experimental and theoretical results,there is an interesting parameter which can correlate the favored self-diffusion mechanism on metallic fcc{001}surfaces.展开更多
基金Supported in part by the Chinese Science and Technology Commission,Chinese Association of Atomic and Molecular Data,and the National Natural Science Foundation of China.
文摘Based on the discrete variational method with the local-density-functional approximation(DVLDA),we propose molecular cluster models to simulate the physical surface with and without an adsorbed atom respectively.Our DV-LDA calculations favor the atomic exchange process along the[100]direction for AI self-diffusion on AI fcc(001)surfaces and the atomic bridge hopping process along the[110]direction for Cu self-diffusion on Cu fcc(001)surfaces.Based on all available experimental and theoretical results,there is an interesting parameter which can correlate the favored self-diffusion mechanism on metallic fcc{001}surfaces.
基金supported by the National Natural Science Foundation of China (11774365)the Natural Science Foundation of Shanghai (19ZR1421800)+4 种基金Shanghai International Cooperation Project (20520760900)the Opening Project and Science Foundation for Youth Scholar of State Key Laboratory of High Performance Ceramics and Superfine Microstructures (SKL201804 and SKL201803SIC) support by US National Science Foundation (NSF) (CBET1510121)US Department of Energy (DOE) (DEEE0007364)support by US NSF (CBET-1510948).support by US NSF (DMR-1506669)support by the Fundamental Research Funds for the Central Universities (DUT21RC(3) 033)。
