Investigation on WC/LaAlO₃ heterogeneous nucleation interface by first-principles

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• 作者：Xuebing Zhao^a ; Xiaoming Yuan^b ; Sha Liu^a ; Changchun Zhao^a ; Caixia Wang^a ; Yefei Zhou^a ; ^b ; ^{yfzhou@ysu.edu.cn} ; Qingxiang Yang^a ; ^{qxyang@ysu.edu.cn}
• 关键词：First-principles ; LaAlO3 ; WC ; Heterogeneous nucleus
• 刊名：Journal of Alloys and Compounds
• 出版年：2017
• 出版时间：25 February 2017
• 年：2017
• 卷：695
• 期：Complete
• 页码：1753-1762
• 全文大小：2211 K
• 卷排序：695

文摘

The adhesion energy, stability, bonding of LaAlO3/WC interface were studied. The effectiveness for LaAlO3 as heterogeneous nucleus of WC was analyzed. The LaO3-W-terminated interface exhibits the largest interface adhesion. LaAlO3 is the most likely to be nucleus of WC for LaO3-W-terminated interface.