{"title":"Calculation of parameters of the Ashcroft and Heine–Abarenkov model potential for fcc actinium","authors":"A. Ghorai","doi":"10.1080/09500839.2021.1917781","DOIUrl":null,"url":null,"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.","PeriodicalId":19860,"journal":{"name":"Philosophical Magazine Letters","volume":null,"pages":null},"PeriodicalIF":1.2000,"publicationDate":"2021-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/09500839.2021.1917781","citationCount":"1","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Philosophical Magazine Letters","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1080/09500839.2021.1917781","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
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.
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.
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