La interactions with C and N in bcc Fe from first principles
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- 作者：Yuan Youa ; b ; greatyouyuan@163.com" class="auth_mail" title="E-mail the corresponding author ; Jihong Yanb ; Mufu Yanc ; yanmufu@hit.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Chengsong Zhangd ; Hongtao Chene ; Yixue Wangb ; Yanxiang Zhangc ; Chaohui Wanga
- 关键词：Rare earth ; Interaction ; First-principles calculations ; Lanthanum ; Carbon ; Nitrogen
- 刊名：Journal of Alloys and Compounds
- 出版年：2016
- 出版时间：15 December 2016
- 年：2016
- 卷：688
- 期：part_PA
- 页码：261-269
- 全文大小：2890 K
文摘
- •
La prefers to occupy a substitutional site and La
Fe anti-bonding states build up.- •
Fe moves far away from La, and relaxations are greater than other alloying elements.
- •
A strong repulsive interaction builds up between La and C/N atoms.
- •
Interaction of La
C/N is markedly greater than other foreign substitutional atoms.- •
Increase of C/N
Fe bond population caused by La is beneficial to material’s strength.