A systematic study on iron carbides from first-principles

In Gee Kim; Gul Rahman; Jae Hoon Jang; You Young Song; Seung Woo Seo; H. K.D.H. Bhadeshia; A. J. Freeman; G. B. Olson

doi:10.4028/www.scientific.net/MSF.654-656.47

A systematic study on iron carbides from first-principles

In Gee Kim, Gul Rahman, Jae Hoon Jang, You Young Song, Seung Woo Seo, H. K.D.H. Bhadeshia, A. J. Freeman, G. B. Olson

Northwestern University

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

3 Citations (Scopus)

Abstract

The formation enthalpy of a series of Fe-C carbides has been estimated using a first-principles approach. The Fe to C ratio dependence of the formation enthalpy is reasonable, but it is revealed that χ- and η-carbides require an extraordinary environment to be able to form. Furthermore, an addition of substitutional solutes other than Fe and C should promote other carbides with different crystal structures. The analysis suggests further studies to discover the critical concentrations of alloying which stimulate the other carbides to become more stable.

Original language	English
Title of host publication	PRICM7
Pages	47-50
Number of pages	4
DOIs	https://doi.org/10.4028/www.scientific.net/MSF.654-656.47
Publication status	Published - Aug 17 2010
Event	7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7 - Cairns, QLD, Australia Duration: Aug 2 2010 → Aug 6 2010

Publication series

Name	Materials Science Forum
Volume	654-656
ISSN (Print)	0255-5476

Other

Other	7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7
Country	Australia
City	Cairns, QLD
Period	8/2/10 → 8/6/10

Fingerprint

Keywords

Carbides
First-principles calculations
Steel
Thermodynamics

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Cite this

Kim, I. G., Rahman, G., Jang, J. H., Song, Y. Y., Seo, S. W., Bhadeshia, H. K. D. H., Freeman, A. J., & Olson, G. B. (2010). A systematic study on iron carbides from first-principles. In PRICM7 (pp. 47-50). (Materials Science Forum; Vol. 654-656). https://doi.org/10.4028/www.scientific.net/MSF.654-656.47

Kim, IG, Rahman, G, Jang, JH, Song, YY, Seo, SW, Bhadeshia, HKDH, Freeman, AJ & Olson, GB 2010, A systematic study on iron carbides from first-principles. in PRICM7. Materials Science Forum, vol. 654-656, pp. 47-50, 7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7, Cairns, QLD, Australia, 8/2/10. https://doi.org/10.4028/www.scientific.net/MSF.654-656.47

@inproceedings{9092756c53a24f0d9b4246883f158ae7,

title = "A systematic study on iron carbides from first-principles",

abstract = "The formation enthalpy of a series of Fe-C carbides has been estimated using a first-principles approach. The Fe to C ratio dependence of the formation enthalpy is reasonable, but it is revealed that χ- and η-carbides require an extraordinary environment to be able to form. Furthermore, an addition of substitutional solutes other than Fe and C should promote other carbides with different crystal structures. The analysis suggests further studies to discover the critical concentrations of alloying which stimulate the other carbides to become more stable.",

keywords = "Carbides, First-principles calculations, Steel, Thermodynamics",

author = "Kim, {In Gee} and Gul Rahman and Jang, {Jae Hoon} and Song, {You Young} and Seo, {Seung Woo} and Bhadeshia, {H. K.D.H.} and Freeman, {A. J.} and Olson, {G. B.}",

year = "2010",

month = aug

day = "17",

doi = "10.4028/www.scientific.net/MSF.654-656.47",

language = "English",

isbn = "0878492550",

series = "Materials Science Forum",

pages = "47--50",

booktitle = "PRICM7",

note = "7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7 ; Conference date: 02-08-2010 Through 06-08-2010",

}

TY - GEN

T1 - A systematic study on iron carbides from first-principles

AU - Kim, In Gee

AU - Rahman, Gul

AU - Jang, Jae Hoon

AU - Song, You Young

AU - Seo, Seung Woo

AU - Bhadeshia, H. K.D.H.

AU - Freeman, A. J.

AU - Olson, G. B.

PY - 2010/8/17

Y1 - 2010/8/17

N2 - The formation enthalpy of a series of Fe-C carbides has been estimated using a first-principles approach. The Fe to C ratio dependence of the formation enthalpy is reasonable, but it is revealed that χ- and η-carbides require an extraordinary environment to be able to form. Furthermore, an addition of substitutional solutes other than Fe and C should promote other carbides with different crystal structures. The analysis suggests further studies to discover the critical concentrations of alloying which stimulate the other carbides to become more stable.

AB - The formation enthalpy of a series of Fe-C carbides has been estimated using a first-principles approach. The Fe to C ratio dependence of the formation enthalpy is reasonable, but it is revealed that χ- and η-carbides require an extraordinary environment to be able to form. Furthermore, an addition of substitutional solutes other than Fe and C should promote other carbides with different crystal structures. The analysis suggests further studies to discover the critical concentrations of alloying which stimulate the other carbides to become more stable.

KW - Carbides

KW - First-principles calculations

KW - Steel

KW - Thermodynamics

UR - http://www.scopus.com/inward/record.url?scp=77955492783&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=77955492783&partnerID=8YFLogxK

U2 - 10.4028/www.scientific.net/MSF.654-656.47

DO - 10.4028/www.scientific.net/MSF.654-656.47

M3 - Conference contribution

AN - SCOPUS:77955492783

SN - 0878492550

SN - 9780878492558

T3 - Materials Science Forum

SP - 47

EP - 50

BT - PRICM7

T2 - 7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7

Y2 - 2 August 2010 through 6 August 2010

ER -

Access to Document

10.4028/www.scientific.net/MSF.654-656.47