{"title":"基于谱正交密度泛函理论的百亿亿次晶体缺陷Ab-Initio模拟","authors":"Swarnava Ghosh","doi":"10.3390/applmech3030061","DOIUrl":null,"url":null,"abstract":"Defects in crystalline solids play a crucial role in determining properties of materials at the nano, meso- and macroscales, such as the coalescence of vacancies at the nanoscale to form voids and prismatic dislocation loops or diffusion and segregation of solutes to nucleate precipitates, phase transitions in magnetic materials via disorder and doping. First principles Density Functional Theory (DFT) simulations can provide a detailed understanding of these phenomena. However, the number of atoms needed to correctly simulate these systems is often beyond the reach of many widely used DFT codes. The aim of this article is to discuss recent advances in first principles modeling of crystal defects using the spectral quadrature method. The spectral quadrature method is linear scaling with respect to the number of atoms, permits spatial coarse-graining, and is capable of simulating non-periodic systems embedded in a bulk environment, which allows the application of appropriate boundary conditions for simulations of crystalline defects. In this article, we discuss the state-of-the-art in ab-initio modeling of large metallic systems of the order of several thousand atoms that are suitable for utilizing exascale computing resourses.","PeriodicalId":8048,"journal":{"name":"Applied Mechanics Reviews","volume":null,"pages":null},"PeriodicalIF":12.2000,"publicationDate":"2022-08-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory\",\"authors\":\"Swarnava Ghosh\",\"doi\":\"10.3390/applmech3030061\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Defects in crystalline solids play a crucial role in determining properties of materials at the nano, meso- and macroscales, such as the coalescence of vacancies at the nanoscale to form voids and prismatic dislocation loops or diffusion and segregation of solutes to nucleate precipitates, phase transitions in magnetic materials via disorder and doping. First principles Density Functional Theory (DFT) simulations can provide a detailed understanding of these phenomena. However, the number of atoms needed to correctly simulate these systems is often beyond the reach of many widely used DFT codes. The aim of this article is to discuss recent advances in first principles modeling of crystal defects using the spectral quadrature method. The spectral quadrature method is linear scaling with respect to the number of atoms, permits spatial coarse-graining, and is capable of simulating non-periodic systems embedded in a bulk environment, which allows the application of appropriate boundary conditions for simulations of crystalline defects. In this article, we discuss the state-of-the-art in ab-initio modeling of large metallic systems of the order of several thousand atoms that are suitable for utilizing exascale computing resourses.\",\"PeriodicalId\":8048,\"journal\":{\"name\":\"Applied Mechanics Reviews\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":12.2000,\"publicationDate\":\"2022-08-24\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Applied Mechanics Reviews\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.3390/applmech3030061\",\"RegionNum\":1,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"MECHANICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Mechanics Reviews","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.3390/applmech3030061","RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MECHANICS","Score":null,"Total":0}
Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory
Defects in crystalline solids play a crucial role in determining properties of materials at the nano, meso- and macroscales, such as the coalescence of vacancies at the nanoscale to form voids and prismatic dislocation loops or diffusion and segregation of solutes to nucleate precipitates, phase transitions in magnetic materials via disorder and doping. First principles Density Functional Theory (DFT) simulations can provide a detailed understanding of these phenomena. However, the number of atoms needed to correctly simulate these systems is often beyond the reach of many widely used DFT codes. The aim of this article is to discuss recent advances in first principles modeling of crystal defects using the spectral quadrature method. The spectral quadrature method is linear scaling with respect to the number of atoms, permits spatial coarse-graining, and is capable of simulating non-periodic systems embedded in a bulk environment, which allows the application of appropriate boundary conditions for simulations of crystalline defects. In this article, we discuss the state-of-the-art in ab-initio modeling of large metallic systems of the order of several thousand atoms that are suitable for utilizing exascale computing resourses.
期刊介绍:
Applied Mechanics Reviews (AMR) is an international review journal that serves as a premier venue for dissemination of material across all subdisciplines of applied mechanics and engineering science, including fluid and solid mechanics, heat transfer, dynamics and vibration, and applications.AMR provides an archival repository for state-of-the-art and retrospective survey articles and reviews of research areas and curricular developments. The journal invites commentary on research and education policy in different countries. The journal also invites original tutorial and educational material in applied mechanics targeting non-specialist audiences, including undergraduate and K-12 students.