First principles study of interactions of oxygen–carbon–vacancy in bcc Fe

被引：0

作者：

由园 ^{[1
]}

闫牧夫 ^{[2
]}

闫纪红 ^{[3
]}

孙刚 ^{[1
]}

王超 ^{[1
]}

机构：

[1] School of Materials Science and Engineering, Qiqihar University

[2] National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering,Harbin Institute of Technology

[3] School of Mechatronics Engineering, Harbin Institute of Technology

来源：

Chinese Physics B | 2019年 / 10期

关键词：

interaction; first principles; oxygen; vacancy;

D O I：

暂无

中图分类号：

TG111 [金属物理学];

学科分类号：

0702 ; 070205 ;

摘要：

Behaviors of C or O in bcc Fe and interactions of C–O and oxygen–carbon–vacancy(O–C–□) are investigated by first principles calculations. Octahedral interstitial site is the most stable position for an O atom in bcc Fe. The migration energy of an O atom in bcc Fe is 0.46 eV. The strength of O–Fe(1 nn) bond(0.32) is slightly greater than that of Fe–Fe metallic bond(0.26). Repulsive interactions of C–C, O–O, and C–O exist in bcc Fe. When the concentration of FIA(FIA refers to C or O) is relatively high, a vacancy can attract four FIAs and form stable FIAs–□ complex.

引用

页码：451 / 465

页数：15

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