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 |
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Title of host publication | Materials Science Forum |
Pages | 47-50 |
Number of pages | 4 |
Volume | 654-656 |
DOIs | |
Publication status | Published - 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 |
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Volume | 654-656 |
ISSN (Print) | 02555476 |
Other
Other | 7th Pacific Rim International Conference on Advanced Materials and Processing, PRICM-7 |
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Country | Australia |
City | Cairns, QLD |
Period | 8/2/10 → 8/6/10 |
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Keywords
- Carbides
- First-principles calculations
- Steel
- Thermodynamics
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanical Engineering
- Mechanics of Materials
Cite this
A systematic study on iron carbides from first-principles. / Kim, In Gee; Rahman, Gul; Jang, Jae Hoon; Song, You Young; Seo, Seung Woo; Bhadeshia, H. K D H; Freeman, Arthur J; Olson, G. B.
Materials Science Forum. Vol. 654-656 2010. p. 47-50 (Materials Science Forum; Vol. 654-656).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
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, Arthur J
AU - Olson, G. B.
PY - 2010
Y1 - 2010
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
VL - 654-656
T3 - Materials Science Forum
SP - 47
EP - 50
BT - Materials Science Forum
ER -