Modeling,Computation,Simulation, Designing and Screening of New Materials Xiaobin Niu University of Electronic Science and Technology of China 4/8/2020 2
Modeling, Computation, Simulation, Designing and Screening of New Materials Xiaobin Niu University of Electronic Science and Technology of China 4/8/2020 2
Outline > Design materials using computation > Mathematical models in material science > Monte Carlo Method > Molecular Dynamics
Outline 0.0 ➢ Design materials using computation ➢ Mathematical models in material science ➢ Monte Carlo Method ➢ Molecular Dynamics
Design materials using computation National Academy of Sciences(1995) The phrase "materials by design"with an increasingly theoretical component to the design process,is becoming a reality. Researchers are thus using theory and computation to "design" materials. "n "v ce TS HM Tm Yh Lu Materials Design
2.0 Design materials using computation National Academy of Sciences (1995) The phrase “materials by design” with an increasingly theoretical component to the design process, is becoming a reality. Researchers are thus using theory and computation to “design” materials
Outline > Design materials using computation > Multiscale coupling > Materials Genome and materials informatics > Perspective
Outline 0.0 ➢ Design materials using computation ➢ Multiscale coupling ➢ Materials Genome and materials informatics ➢ Perspective
Role of computational materials science Understanding Prediction How,why,where of phenomenon Parameter values,new phenomena How does H diffuse through A? What is the diffusivity of H in A? Why is A harder than B? ·How hard is A? ·Where does A bind to B? Will A bind to B and how strongly? Design new materials. Shorten the materials development cycle Reduce the fabricating cost of materials
2.1 Role of computational materials science How, why, where of phenomenon • How does H diffuse through A? • Why is A harder than B? • Where does A bind to B? Understanding Prediction Parameter values, new phenomena • What is the diffusivity of H in A? • How hard is A? • Will A bind to B and how strongly? • Design new materials. • Shorten the materials development cycle. • Reduce the fabricating cost of materials