中国物理B ›› 2018, Vol. 27 ›› Issue (12): 128103-128103.doi: 10.1088/1674-1056/27/12/128103

所属专题： TOPICAL REVIEW — Physics research in materials genome

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇    下一篇

High-throughput design of functional materials using materials genome approach

Kesong Yang(杨可松)   

  1. 1 Department of NanoEngineering, University of California San Diego, La Jolla, California 92093-0448, USA;
    2 Center for Memory and Recording Research, University of California San Diego, La Jolla, California 92093-401, USA
  • 收稿日期:2018-07-23 修回日期:2018-09-18 出版日期:2018-12-05 发布日期:2018-12-05
  • 通讯作者: Kesong Yang E-mail:kesong@ucsd.edu

High-throughput design of functional materials using materials genome approach

Kesong Yang(杨可松)1,2   

  1. 1 Department of NanoEngineering, University of California San Diego, La Jolla, California 92093-0448, USA;
    2 Center for Memory and Recording Research, University of California San Diego, La Jolla, California 92093-401, USA
  • Received:2018-07-23 Revised:2018-09-18 Online:2018-12-05 Published:2018-12-05
  • Contact: Kesong Yang E-mail:kesong@ucsd.edu

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摘要：

High-throughput computational materials design provides one efficient solution to accelerate the discovery and development of functional materials. Its core concept is to build a large quantum materials repository and to search for target materials with desired properties via appropriate materials descriptors in a high-throughput fashion, which shares the same idea with the materials genome approach. This article reviews recent progress of discovering and developing new functional materials using high-throughput computational materials design approach. Emphasis is placed on the rational design of high-throughput screening procedure and the development of appropriate materials descriptors, concentrating on the electronic and magnetic properties of functional materials for various types of industrial applications in nanoelectronics.

关键词: high-throughput, first-principles, materials genome, functional materials

Abstract:

High-throughput computational materials design provides one efficient solution to accelerate the discovery and development of functional materials. Its core concept is to build a large quantum materials repository and to search for target materials with desired properties via appropriate materials descriptors in a high-throughput fashion, which shares the same idea with the materials genome approach. This article reviews recent progress of discovering and developing new functional materials using high-throughput computational materials design approach. Emphasis is placed on the rational design of high-throughput screening procedure and the development of appropriate materials descriptors, concentrating on the electronic and magnetic properties of functional materials for various types of industrial applications in nanoelectronics.

Key words: high-throughput, first-principles, materials genome, functional materials

中图分类号:  (New materials: theory, design, and fabrication)

  • 81.05.Zx
71.15.-m (Methods of electronic structure calculations) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies)) 73.20.-r (Electron states at surfaces and interfaces)