CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2012, Vol. 29 ›› Issue (2): 291-296.
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JIN Hakson1,2, ZHAO Yue1, DU An
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Abstract: With a modified analytical embedded atom method (MAEAM),structure stability and phonon spectra of fcc metals are calculated.A pair-potential function was proposed considering farther neighbor atomic interaction.A new truncated function and an enhanced smooth connection condition are used for the cutoff of pair potential.Model parameters are determined through fitting mono-vacancy migration energy,cohesion energy,three independent elastic constants and an equilibrium condition.Under same volume,we calculated binding energies of various metal structures.It shows that fcc structures of Ag,Al,Au,Cu,Ir,Ni,Pd,Pt and Rh are more stable.Energy-volume curves of these metals fit the results of Rose equation.Structure stabilities are proved with volume change.Phonon dispersions of fcc metals along[100],[110] and [111] directions agree with experiments and other calculations.
Key words: MAEAM, fcc metal, migration energy, structure stability, phonon spectrum
CLC Number:
O641
O649
JIN Hakson, ZHAO Yue, DU An. MAEAM Study on Structure Stability and Phonon Spectrum of FCC Metals[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2012, 29(2): 291-296.
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http://www.cjcp.org.cn/EN/Y2012/V29/I2/291