镍晶格中的晶格格林函数

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

计算物理 ›› 2019, Vol. 36 ›› Issue (3): 342-348.DOI: 10.19596/j.cnki.1001-246x.7879

镍晶格中的晶格格林函数

刘凤华¹, 刘晚果¹, 李微²

1. 黔南民族师范学院物理与电子科学学院, 都匀 558000;
2. 黔南民族师范学院化学化工学院, 都匀 558000

收稿日期:2018-04-09 修回日期:2018-05-21 出版日期:2019-05-25 发布日期:2019-05-25
作者简介:刘凤华(1983-),女,博士,E-mail:fhliu0416@126.com

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

摘要/Abstract

摘要： 在含缺陷体系的模拟中，格林函数作为一种重要的多尺度耦合方法，可以将缺陷产生的局域应变场和长程应力场耦合起来.在镍基高温合金蠕变的初期阶段，位错主要分布在基体相中，通过格林函数的多尺度桥接模式，可得到基体相中位错芯的平衡构型，为位错-杂质复合体间相互作用提供计算基础.基于晶格动力学理论和声子谱计算中的力常数矩阵，通过第一布里渊区特殊k点取样以及傅里叶变换，计算完整镍晶格中晶格格林函数，可用于镍基材料的多尺度模拟计算.

关键词: 晶格格林函数, 声子格林函数, 力常数矩阵, 声子谱

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

中图分类号:

O733

刘凤华, 刘晚果, 李微. 镍晶格中的晶格格林函数[J]. 计算物理, 2019, 36(3): 342-348.

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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镍晶格中的晶格格林函数

Lattice Green Function of Nickel

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