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

C Fang; MA van Huis; HW Zandbergen

doi:10.1016/j.scriptamat.2010.04.042

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

C Fang, MA van Huis, HW Zandbergen

Research output: Contribution to journal › Article › Scientific › peer-review

51 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	418-421
Number of pages	4
Journal	Scripta Materialia
Volume	63
Issue number	4
DOIs	https://doi.org/10.1016/j.scriptamat.2010.04.042
Publication status	Published - 2011

Keywords

academic journal papers
CWTS 0.75 <= JFIS < 2.00

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10.1016/j.scriptamat.2010.04.042

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title = "Structure and stability of Fe2C phases from density-functional theory calculations",

abstract = "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.",

keywords = "academic journal papers, CWTS 0.75 <= JFIS < 2.00",

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doi = "10.1016/j.scriptamat.2010.04.042",

language = "English",

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T1 - Structure and stability of Fe2C phases from density-functional theory calculations

AU - Fang, C

AU - van Huis, MA

AU - Zandbergen, HW

PY - 2011

Y1 - 2011

N2 - 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.

AB - 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.

KW - academic journal papers

KW - CWTS 0.75 <= JFIS < 2.00

U2 - 10.1016/j.scriptamat.2010.04.042

DO - 10.1016/j.scriptamat.2010.04.042

M3 - Article

SN - 1359-6462

VL - 63

SP - 418

EP - 421

JO - Scripta Materialia

JF - Scripta Materialia

IS - 4

ER -

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

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