奈米工程與微系統研究所　書報討論

Seminar of Inst. NanoEngineering and MicroSystems

Dr.Wen-Jay Lee

National Center for High-performance Computing,

 National Applied Research Laboratories

Material Genome and Informatics to Advance the Material Science

Abstract

Exploring novel materials is always the most important issue for product application in industry because it is difficult and cost consuming. Although the rapid development of computational physics and chemistry enables us to calculate the fundamental property of materials, it is still a big challenge to explore the unknown materials with appropriated properties for application, out of thousands of candidates.

Due to the achievement of Material genome initiative first launched by U.S. in 2011 and similar projects by other countries worldwide, several huge databases have been created recently. For example, AFlow(organic & inorganic material)[1], Material Project (organic & inorganic material)[2], Khazana (polymer genome)[3], and OQMD (inorganic composites)[4] provides the computational results of material properties by density function theory and machine learning. The huge database have led to the possibility of material design by material informatics. In this presentation, I will introduce the concept of material genome and informatics. I will also revel our current development, which includes the high-throughput computing and application of artificial neural network with material big data for predicting material properties (ie. elastic modulus, formation energy, density…) of inorganic compounds. The model has been used to explore the candidate of complex high entropy alloys with high strength. The design of ANN model enables the researchers to screen the unknown material with desired properties from vast compounds.

15:30-17:20 on May. 7(Mon), 2018 at Room 108 of Eng. Building I

Host：Prof. J.Andrew Yeh jayeh@mx.nthu.edu.tw Ext:42912

TA：Eva Huang     crazy8826@gmail.com