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Modified embedded-atom method interatomic potentials for the Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems

Published online by Cambridge University Press:  31 January 2011

Hyun-Kyu Kim ,
Woo-Sang Jung  and
Byeong-Joo Lee
Hyun-Kyu Kim
Affiliation:
Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang 790-784, Republic of Korea
Woo-Sang Jung
Affiliation:
Materials Science and Technology Research Division, Korea Institute of Science and Technology, Seoul 136-791, Republic of Korea
Byeong-Joo Lee*
Affiliation:
Department of Materials Science and Engineering, Pohang University of Science and Technology, Pohang 790-784, Republic of Korea
*
a)Address all correspondence to this author. e-mail: calphad@postech.ac.kr
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Abstract

Modified embedded-atom method (MEAM) interatomic potentials for Nb-C, Nb-N, Fe-Nb-C, and Fe-Nb-N systems have been developed based on the previously developed MEAM potentials for lower order systems. The potentials reproduce various fundamental physical properties (structural properties, elastic properties, thermal properties, and surface properties) of NbC and NbN, and interfacial energy between bcc Fe and NbC or NbN, in generally good agreement with higher-level calculations or experimental information. The applicability of the present potentials to atomic-level investigations to the precipitation behavior of complex-carbonitrides (Nb,Ti)(C,N) as well as NbC and NbN, and their effects on the mechanical properties of steels are also discussed.

Keywords

CNNb
Type
Articles
Information
Journal of Materials Research , Volume 25 , Issue 7 , July 2010 , pp. 1288 - 1297
Copyright
Copyright © Materials Research Society 2010

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