First-principles study of Mg/Al2MgC2 heterogeneous nucleation interfaces

标题

First-principles study of Mg/Al2MgC2 heterogeneous nucleation interfaces

作者

作者:Wang, HL (Wang, Hai-Lei)^[1 ]; Tang, JJ (Tang, Jia-Jun)^[2,3 ]; Zhao, YJ (Zhao, Yu-Jun)^[2,3 ]; Du, J (Du, Jun)^[1 ]

期刊信息

摘要

The interfacial properties of Mg (0 0 0 2)/Al2MgC2 (0 0 0 1) interface were investigated by first-principles calculations. It is found that the calculated interfacial energy of Mg/Mg-terminated Al2MgC2 interface is much lower than that of Mg/Al(C)-terminated Al2MgC2 interface, and also lower than that of alpha-Mg/Mg melt, 0.1 J/m(2), indicating that Mg/Mg-terminated Al2MgC2 interface is much more stable than the two latter interfaces. As a result, alpha-Mg is apt to form nucleus on the Mg-terminated Al2MgC2 (0 0 0 1) surface, verifying that Al2MgC2 is likely to be the crystal nucleus of alpha-Mg as expected from the experimental observations. (C) 2015 Elsevier B.V. All rights reserved.

关键词

作者关键词:Grain refinement; Magnesium alloy; Interfacial energy; First-principle calculation

作者信息

作者信息

通讯作者地址:Du, J (通讯作者)

S China Univ Technol, Dept Metall Mat, Sch Mat Sci & Engn, Wu Shan Rd 381, Guangzhou 510640, Guangdong, Peoples R China.   增强组织信息的名称     South China University of Technology

地址:

	[ 1 ] S China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 2 ] S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 3 ] S China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology

电子邮件地址:tandujun@sina.com

出版商

ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS

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