Lattice Green Function of Nickel

doi:10.19596/j.cnki.1001-246x.7879

CHINESE JOURNAL OF COMPUTATIONAL PHYSICS ›› 2019, Vol. 36 ›› Issue (3): 342-348.DOI: 10.19596/j.cnki.1001-246x.7879

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Lattice Green Function of Nickel

LIU Fenghua¹, LIU Wanguo¹, LI Wei²

1. School of Physics and Electronics, Qiannan Normal University for Nationalities, Duyun 558000, China;
2. School of Chemistry and Chemical Engineering, Qiannan Normal University for Nationalities, Duyun 558000, China

Received:2018-04-09 Revised:2018-05-21 Online:2019-05-25 Published:2019-05-25

Abstract

Abstract: As an important multi-scale coupling method, lattice Green function (LGF) bridges gap between density functional theory (DFT) calculations on atomic scale and large-scale continuum medium elasticity theory, especially for material containing dislocation-doping complex. With LGF equilibrium dislocation core structure can be obtained. It provides basis for DFT calculations of interaction between dislocation and doping atoms. Based on lattice dynamics and force-constant matrix, LGF of perfect nickle lattice is obtained with special k-points sampling and Fourier transform, which can be applied in multi-scales calculation of nickle-base superalloy.

Key words: lattice Green function, phonon Green function, force-constant matrix, phonon spectrum

CLC Number:

O733

LIU Fenghua, LIU Wanguo, LI Wei. Lattice Green Function of Nickel[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2019, 36(3): 342-348.

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