{"title":"非晶锗结构弛豫过程的分子动力学研究","authors":"Shigetaka Imabayashi, M. Ishimaru","doi":"10.2320/JINSTMET.J2016051","DOIUrl":null,"url":null,"abstract":"The structural relaxation of amorphous germanium was examined by molecular dynamics simulations based on the empirical Tersoff interatomic potential. Although the Tersoff potential overestimated both the melting and glass transition temperatures, it was able to reproduce the structural relaxation behavior. The potential energy decreases with thermal annealing below the glass transition temperature, but occasionally increases during structural relaxation. The mean square displacement of atoms also increases in these periods. These changes were attributed to cooperative atomic motion during the structural relaxation. Atomic trajectories revealed that structural changes are induced by spatiallyand temporally-inhomogeneous atomic motions: atomically mobile and immobile regions coexist during structural relaxation. [doi:10.2320/matertrans.M2017036]","PeriodicalId":17337,"journal":{"name":"Journal of The Japan Institute of Metals","volume":null,"pages":null},"PeriodicalIF":0.5000,"publicationDate":"2017-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"Molecular Dynamics Study on Structural Relaxation Processes in Amorphous Germanium\",\"authors\":\"Shigetaka Imabayashi, M. Ishimaru\",\"doi\":\"10.2320/JINSTMET.J2016051\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structural relaxation of amorphous germanium was examined by molecular dynamics simulations based on the empirical Tersoff interatomic potential. Although the Tersoff potential overestimated both the melting and glass transition temperatures, it was able to reproduce the structural relaxation behavior. The potential energy decreases with thermal annealing below the glass transition temperature, but occasionally increases during structural relaxation. The mean square displacement of atoms also increases in these periods. These changes were attributed to cooperative atomic motion during the structural relaxation. Atomic trajectories revealed that structural changes are induced by spatiallyand temporally-inhomogeneous atomic motions: atomically mobile and immobile regions coexist during structural relaxation. [doi:10.2320/matertrans.M2017036]\",\"PeriodicalId\":17337,\"journal\":{\"name\":\"Journal of The Japan Institute of Metals\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.5000,\"publicationDate\":\"2017-04-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of The Japan Institute of Metals\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.2320/JINSTMET.J2016051\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"METALLURGY & METALLURGICAL ENGINEERING\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of The Japan Institute of Metals","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.2320/JINSTMET.J2016051","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"METALLURGY & METALLURGICAL ENGINEERING","Score":null,"Total":0}
Molecular Dynamics Study on Structural Relaxation Processes in Amorphous Germanium
The structural relaxation of amorphous germanium was examined by molecular dynamics simulations based on the empirical Tersoff interatomic potential. Although the Tersoff potential overestimated both the melting and glass transition temperatures, it was able to reproduce the structural relaxation behavior. The potential energy decreases with thermal annealing below the glass transition temperature, but occasionally increases during structural relaxation. The mean square displacement of atoms also increases in these periods. These changes were attributed to cooperative atomic motion during the structural relaxation. Atomic trajectories revealed that structural changes are induced by spatiallyand temporally-inhomogeneous atomic motions: atomically mobile and immobile regions coexist during structural relaxation. [doi:10.2320/matertrans.M2017036]