First principle calculation of oxidation of metals

IMR OpenIR

	First principle calculation of oxidation of metals
	Zhu, SL; Teng, YY; Zhang, FY; Wang, FH; Wu, WT
通讯作者	Zhu, SL(slzhu@imr.ac.cn)
	2004
发表期刊	HIGH TEMPERATURE CORROSION AND PROTECTION OF MATERIALS 6, PRT 1 AND 2, PROCEEDINGS
ISSN	0255-5476
卷号	461-464 页码:161-167
摘要	Oxidation of aluminum was studied by first principle density functional theory (DFT) calculations. The total energy calculations for bulk aluminum, surface of Al(001) and O(4x2)/Al(001) were carried out using pseudopotential plane-wave method. Car-Parrinello molecular dynamics (CPMD) simulations were performed for the clean surface of AI(001) and molecule oxygen adsorption on AI(001). The calculated equilibrium lattice parameter, bulk modulus, total energy per atom and the chemical potential were in good agreement with experimental results and other DFT works. The electronic charge density studies showed that almost all the valence electrons of the topmost At atoms had transferred to the adsorbed oxygen atom. CPMD simulations for molecule oxygen absorbed Al(001) showed two stage reactions. In the first stage, structural relaxation occurred, molecule oxygen as a whole moved down onto the aluminum surface, accompanied by an increased temperature. In the second stage, ions achieved even higher temperature and then cooled down to initial values with a large temperature fluctuation. Meanwhile, dissociation of the oxygen molecule was exhibited. No evidence was found to indicate that the dissociation of an oxygen molecule and chemical adsorption of atomic oxygen took place in separate stages.
关键词	density functional theory first principle molecular dynamics total energy calculation oxidation aluminum
收录类别	SCI
语种	英语
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000223339700021
出版者	TRANS TECH PUBLICATIONS LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/119531
专题	中国科学院金属研究所
通讯作者	Zhu, SL
作者单位	Chinese Acad Sci, Inst Met Res, State Key Lab Corros & Protect, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Zhu, SL,Teng, YY,Zhang, FY,et al. First principle calculation of oxidation of metals[J]. HIGH TEMPERATURE CORROSION AND PROTECTION OF MATERIALS 6, PRT 1 AND 2, PROCEEDINGS,2004,461-464:161-167.
APA	Zhu, SL,Teng, YY,Zhang, FY,Wang, FH,&Wu, WT.(2004).First principle calculation of oxidation of metals.HIGH TEMPERATURE CORROSION AND PROTECTION OF MATERIALS 6, PRT 1 AND 2, PROCEEDINGS,461-464,161-167.
MLA	Zhu, SL,et al."First principle calculation of oxidation of metals".HIGH TEMPERATURE CORROSION AND PROTECTION OF MATERIALS 6, PRT 1 AND 2, PROCEEDINGS 461-464(2004):161-167.