Structure and stability of Fe2C phases from density-functional theory calculations

被引：53

作者：

Fang, C. M. ^{[1
,2
]}

van Huis, M. A. ^{[1
,3
]}

Zandbergen, H. W. ^{[1
]}

机构：

[1] Delft Univ Technol, Kavli Inst Nanosci, NL-2628 CJ Delft, Netherlands

[2] Mat Innovat Inst M2i, NL-2628 CJ Delft, Netherlands

[3] Univ Antwerp, EMAT, B-2020 Antwerp, Belgium

来源：

SCRIPTA MATERIALIA | 2010年 / 63卷 / 04期

关键词：

Iron carbides; Precipitates in steels; Formation enthalpy; Density-functional theory calculations; CARBIDES; IRON; 1ST-PRINCIPLES; PRECIPITATION; CARBON; FE7C3;

D O I：

10.1016/j.scriptamat.2010.04.042

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Fe2C plays a crucial role in the precipitation of iron carbides. Jack's structural models for epsilon-Fe2C, and non-stoichiometric epsilon-Fe2.4C, are analyzed using first-principles calculations. Several new configurations of epsilon-Fe2C with even higher stability are found. We show how epsilon-Fe2C transforms into eta-Fe2C, and address the structural relationships with the chi-Fe5C2, theta-Fe3C and Fe7C3 phases. The relative occurrence of these phases in steel, as well as their probable evolution during tempering of quenched steels, is discussed. (C) 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：418 / 421

页数：4

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