세미나안내

[2017 03 15] 정기세미나 2nd

Theory-guided optimization and novel materials design from First-Principles

MSE Graduate Students and Researchers

관리자 | 2017.03.13 09:16 | 조회 2942


Theory-guided optimization and novel materials design from First-Principles

 

 

 Date: 2017. 03. 15(Wed) , 17:00 ~ 18:15

 Place: Science Building, Room.202 Multimedia Room

 Speaker: Ph. D. Donghwa, Lee (POSTECH)

Host of a Seminar: Prof. Seung Soo Oh

 

Speaker Language: ENGLISH

 

Abstract:

 

Understanding materials behavior at complex interfaces is of utmost importance for a diverse

range of industrial applications. Although various techniques have been developed to characterize materials

behavior at nano-scale interfaces, achieving precise control of interfacial properties has remained a

challenge for material scientists and engineers. Recent developments in theory and modeling have opened

up the possibility of gaining a fundamental understanding of the integrated physical and chemical processes

of materials interfaces, which could in turn be used to drive the development of unique fabrication

techniques and design strategies for advanced engineering. First-principles calculations have shown tremendous

promise for describing interfaces at atomistic level, particularly when combining various techniques

such as molecular dynamics, model Hamiltonians and transition state theory, kinetic Monte Carlo,

density functional theory, and many-body perturbation theory. Recently, these approaches have begun to

offer truly predictive power for optimizing materials properties at diverse interfaces. In this talk, I will

discuss the basic concept of First-principles and how diverse First-principle calculation methods have

been successfully employed to tackle various challenging materials problems. In addition, I will also

introduce the concept of First-principles-based novel nano-materials design which is becoming a hot issue

in the field of materials research.

 

Department of Materials Science and Engineering






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