Calculation of parameters of the Ashcroft and Heine–Abarenkov model potential for fcc actinium

IF 1.2 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Philosophical Magazine Letters Pub Date : 2021-04-28 DOI:10.1080/09500839.2021.1917781

A. Ghorai

引用次数: 1

Abstract

ABSTRACT Parameters of the Ashcroft and Heine–Abarenkov model potential have been computed for face-centred cubic (fcc) actinium (Ac) crystal. The calculation uses the pseudopotential technique with nine different exchange and correlation functions and an empirical relation based on other experimental parameters, namely, the melting temperature and the cohesive energy. The complete set of values for this parameter will be used for future calculations of self-diffusion and impurity diffusion via a vacancy mechanism or via other types of defects.

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fcc锕的Ashcroft和Heine-Abarenkov模型电位参数的计算

摘要计算了面心立方（fcc）锕（Ac）晶体的Ashcroft和Heine–Abarenkov模型势的参数。计算使用了具有九种不同交换和相关函数的赝势技术，以及基于其他实验参数（即熔化温度和内聚能）的经验关系。该参数的整套值将用于未来通过空位机制或通过其他类型缺陷的自扩散和杂质扩散的计算。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Philosophical Magazine Letters 物理-物理：凝聚态物理

CiteScore

2.60

自引率

0.00%

发文量

审稿时长

2.7 months

期刊介绍： Philosophical Magazine Letters is the rapid communications part of the highly respected Philosophical Magazine, which was first published in 1798. Its Editors consider for publication short and timely contributions in the field of condensed matter describing original results, theories and concepts relating to the structure and properties of crystalline materials, ceramics, polymers, glasses, amorphous films, composites and soft matter. Articles emphasizing experimental, theoretical and modelling studies on solids, especially those that interpret behaviour on a microscopic, atomic or electronic scale, are particularly appropriate. Manuscripts are considered on the strict condition that they have been submitted only to Philosophical Magazine Letters , that they have not been published already, and that they are not under consideration for publication elsewhere.