{"title":"有限温度下晶界迁移:从头算分子动力学研究","authors":"S. Watson, P. Madden","doi":"10.1039/A806053C","DOIUrl":null,"url":null,"abstract":"The process of migration of two types of symmetric grain boundaries at high temperatures in crystalline sodium has been studied with an efficient ab initio molecular dynamics method, which allowed the use of ca. 6700 atoms. Rapid migration of one boundary is achieved by a small amplitude collective shuffling of the atomic positions. The other boundary appears immobile on the simulation γcale, and reasons for this are discussed.","PeriodicalId":20106,"journal":{"name":"PhysChemComm","volume":"8 1","pages":"1-11"},"PeriodicalIF":0.0000,"publicationDate":"1998-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"13","resultStr":"{\"title\":\"Grain boundary migration at finite temperature: an ab initio molecular dynamics study\",\"authors\":\"S. Watson, P. Madden\",\"doi\":\"10.1039/A806053C\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The process of migration of two types of symmetric grain boundaries at high temperatures in crystalline sodium has been studied with an efficient ab initio molecular dynamics method, which allowed the use of ca. 6700 atoms. Rapid migration of one boundary is achieved by a small amplitude collective shuffling of the atomic positions. The other boundary appears immobile on the simulation γcale, and reasons for this are discussed.\",\"PeriodicalId\":20106,\"journal\":{\"name\":\"PhysChemComm\",\"volume\":\"8 1\",\"pages\":\"1-11\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1998-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"13\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"PhysChemComm\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1039/A806053C\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"PhysChemComm","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1039/A806053C","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Grain boundary migration at finite temperature: an ab initio molecular dynamics study
The process of migration of two types of symmetric grain boundaries at high temperatures in crystalline sodium has been studied with an efficient ab initio molecular dynamics method, which allowed the use of ca. 6700 atoms. Rapid migration of one boundary is achieved by a small amplitude collective shuffling of the atomic positions. The other boundary appears immobile on the simulation γcale, and reasons for this are discussed.
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