{"title":"CuAu - I合金中二元空位的结构和能量性质","authors":"L. Popova","doi":"10.18822/byusu202203145-151","DOIUrl":null,"url":null,"abstract":"Subject of research: model alloy CuAu I. \nThe purpose of research: to study the influence of divacancies of various types on the structural and energy characteristics of the alloy. \nMethods and objects of research: computer experiments were carried out using the method of molecular dynamics for the calculation block of an ordered CuAu I alloy with the L10 superstructure. \nThe main results of research: the formation energy of each type of divacancy and the energy gain of the divacancy compared to two non-interacting vacancies were calculated, the most energetically favorable type of divacancy was determined, and the patterns of displacements of atoms near this type of defect were shown.","PeriodicalId":375097,"journal":{"name":"Yugra State University Bulletin","volume":"25 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2022-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Structural and energy properties of bivacansions in CuAu I alloy\",\"authors\":\"L. Popova\",\"doi\":\"10.18822/byusu202203145-151\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Subject of research: model alloy CuAu I. \\nThe purpose of research: to study the influence of divacancies of various types on the structural and energy characteristics of the alloy. \\nMethods and objects of research: computer experiments were carried out using the method of molecular dynamics for the calculation block of an ordered CuAu I alloy with the L10 superstructure. \\nThe main results of research: the formation energy of each type of divacancy and the energy gain of the divacancy compared to two non-interacting vacancies were calculated, the most energetically favorable type of divacancy was determined, and the patterns of displacements of atoms near this type of defect were shown.\",\"PeriodicalId\":375097,\"journal\":{\"name\":\"Yugra State University Bulletin\",\"volume\":\"25 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-10-08\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Yugra State University Bulletin\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.18822/byusu202203145-151\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Yugra State University Bulletin","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.18822/byusu202203145-151","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Structural and energy properties of bivacansions in CuAu I alloy
Subject of research: model alloy CuAu I.
The purpose of research: to study the influence of divacancies of various types on the structural and energy characteristics of the alloy.
Methods and objects of research: computer experiments were carried out using the method of molecular dynamics for the calculation block of an ordered CuAu I alloy with the L10 superstructure.
The main results of research: the formation energy of each type of divacancy and the energy gain of the divacancy compared to two non-interacting vacancies were calculated, the most energetically favorable type of divacancy was determined, and the patterns of displacements of atoms near this type of defect were shown.
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