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

被引：3

作者：

You, Yuan ^{[1
]}

Yan, Mu-Fu ^{[2
]}

Yan, Ji-Hong ^{[3
]}

Sun, Gang ^{[1
]}

Wang, Chao ^{[1
]}

机构：

[1] Qiqihar Univ, Sch Mat Sci & Engn, Qiqihar 161006, Peoples R China

[2] Harbin Inst Technol, Sch Mat Sci & Engn, Natl Key Lab Precis Hot Proc Met, Harbin 150001, Heilongjiang, Peoples R China

[3] Harbin Inst Technol, Sch Mechatron Engn, Harbin 150001, Heilongjiang, Peoples R China

来源：

CHINESE PHYSICS B | 2019年 / 28卷 / 10期

关键词：

interaction; first principles; oxygen; vacancy; AUSTENITIC STAINLESS-STEEL; ELASTIC PROPERTIES; 1ST-PRINCIPLES CALCULATIONS; ELECTRONIC-PROPERTIES; SUBSTITUTIONAL ATOMS; CORROSION BEHAVIOR; NITROGEN-VACANCY; POST-OXIDATION; IRON; STABILITY;

D O I：

10.1088/1674-1056/ab3a8f

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Behaviors of C or O in bcc Fe and interactions of C-O and oxygen-carbon-vacancy (O-C-square) 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 (1nn) 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-square complex.

引用

页数：15

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