An analytic MEAM model for all BCC transition metals

A new pair potential is proposed, and a new analytic MEAM is developed by adding a modification term to total energy with the pair potential. The model can reproduce the shear moduli of all BCC transition metals accurately, especially the negative Cauchy pressure for the metal Cr. The mono- and di-v...

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Veröffentlicht in:	Physica. B, Condensed matter Condensed matter, 1999-04, Vol.262 (3), p.218-225
Hauptverfasser:	Bangwei, Zhang, Yifang, Ouyang, Shuzhi, Liao, Zhanpeng, Jin
Format:	Artikel
Sprache:	eng
Schlagworte:	Analytic MEAM model Applied sciences BCC transition metals Condensed matter: structure, mechanical and thermal properties Defects and impurities in crystals microstructure Diffusion in solids Diffusion of other defects Exact sciences and technology Metals. Metallurgy Modification term New potential Physics Point defects (vacancies, interstitials, color centers, etc.) and defect clusters Structure of solids and liquids crystallography Transport properties of condensed matter (nonelectronic)
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Beschreibung
Zusammenfassung:	A new pair potential is proposed, and a new analytic MEAM is developed by adding a modification term to total energy with the pair potential. The model can reproduce the shear moduli of all BCC transition metals accurately, especially the negative Cauchy pressure for the metal Cr. The mono- and di-vacancy formation and migration energies for all BCC transition metals are calculated with the model. The calculations are in agreement with the available experimental data.
ISSN:	0921-4526 1873-2135
DOI:	10.1016/S0921-4526(98)01156-9