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Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics

Lv,Y, Hodgson,PD, Kong,L and Gao,W 2014, Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics, Chemical physics letters, vol. 608, pp. 40-44, doi: 10.1016/j.cplett.2014.05.091.

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Title Characterization of structure and energy of TixCy cluster at early formation stage in iron matrix by molecular dynamics
Author(s) Lv,Y
Hodgson,PD
Kong,LORCID iD for Kong,L orcid.org/0000-0001-6219-3897
Gao,W
Journal name Chemical physics letters
Volume number 608
Start page 40
End page 44
Publisher Elsevier BV
Place of publication Amsterdam, Netherlands
Publication date 2014-07-01
ISSN 0009-2614
1873-4448
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
NANOMETER-SIZED CARBIDES
ATOM
PRECIPITATION
STEELS
SIMULATIONS
ALLOYS
FE
CU
Summary The structure, energy and bonding property of TixCy clusters formed in iron matrix were studied through molecular dynamics (MD) simulation method. The initial clusters with 1D-linear, 2D-ring, and 3D-tetrahedral structures were determined and their stability was calculated. The effect of temperature on the stability of the clusters was also discussed. In addition, the dissociation path of TiC clusters in iron matrix and the corresponding energy variation were analyzed. © 2014 Elsevier B.V. All rights reserved.
Language eng
DOI 10.1016/j.cplett.2014.05.091
Field of Research 091207 Metals and Alloy Materials
Socio Economic Objective 861103 Basic Iron and Steel Products
HERDC Research category C1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2014, Elsevier BV
Persistent URL http://hdl.handle.net/10536/DRO/DU:30070356

Document type: Journal Article
Collection: Institute for Frontier Materials
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