ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Multi-scale, semi-empirical atomistic approaches for materials research

Date: 30.08.2012
Time: 10:00 a.m.
Place: Seminar Room 0.08

Byeong-Joo Lee, Department of Materials Science and Engineering, Pohang University of Science and Technology (POSTECH), Pohang, Korea

Most of the physical metallurgical considerations are on the basis of atomic level materials properties, surface or interfacial energy, misfit strain energy, work of separation, and the energy and mobility of other atomic level defects. Recent development of (semi-)empirical interatomic potential models enables the computation of those material properties for realistic multicomponent materials systems. Those atomistic physical metallurgical quantities are often used as input data for larger scale simulation techniques to analyze or predict meso- or macro-scale materials phenomena.

In the present talk, recent progress in a semi-empirical atomistic approach to provide such atomistic physical metallurgical information will be outlined. This atomistic approach is based on the 2NN MEAM interatomic potential model which is highly applicable to multi-component alloy systems. Some examples of atomistic simulations which provide deeper understanding of materials phenomena and atomistic computations of physical metallurgical quantities of which values are difficult to obtain by experimental or other theoretical techniques will be presented. Ongoing efforts to couple the atomistic approach and a larger scale simulation will also be briefly introduced.

Supporting information:

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