期刊
COMPUTATIONAL MATERIALS SCIENCE
卷 74, 期 -, 页码 92-100出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2013.03.018
关键词
Solidification; Solid-liquid interface; Molecular dynamics; Atomistic simulation; Solid-liquid interfacial free energy
资金
- European Community's Seventh Framework Programme [229108]
Different interatomic potentials of BCC Fe were assessed by comparing calculated melting point, enthalpy, density of BCC iron and radial distribution function in liquid iron. It was found that the Embedded Atom Method (EAM) potential by (Ackland et al., J. Phys.: Condens Matter. 16 (2004) S2629) predicts most accurate data for BCC crystal and liquid at melting conditions. Using this EAM potential, the BCC solid-liquid interfacial free energy and its anisotropy were calculated using: (1) classical nucleation theory (CNT), (2) cleaving, and (3) capillary fluctuation methods (CFM). The differences in the orientationally averaged interfacial free energy between the above three methods and the experiment were 3.4%, -5.1%, and -9.8%, respectively. The advantage of the CFM and the cleaving method is that they can be used to determine the interfacial free energy and its weak anisotropy. In metallic BCC Fe system, the anisotropy parameters epsilon(1), and epsilon(2) were determined: (3.50 +/- 0.85)% and (0.10 +/- 0.14)% from CFM and (3.33 +/- 0.69)% and (0.29 +/- 0.24)% from the cleaving method. (c) 2013 Elsevier B.V. All rights reserved.
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