1. Development of the second nearest-neighbor (2NN) MEAM potential formalism for atomistic simulations
The 2NN MEAM potential formalism is one of the strongest interatomic potential models especially for multicomponent system, in a sense that individual elements should be described using one common formalism to deal with multicomponent alloy systems and that the 2NN MEAM can be applied to a wide range of elements: fcc, bcc, hcp, diamond and even gaseous elements, without changing its formalism. This formalism was recently further extended into the ionic bonding materials systems. (http://cmse.postech.ac.kr/home_2nnmeam)
2. Development of thermodynamic databases for steels and high-entropy alloys for thermodynamic calculations
TCFE2000, a thermodynamic database for steels, was developed in 1999 in collaboration with the ThermoCalc Group at KTH, Sweden. TCFE2000 is now updated to TCFE3, TCFE4 and up to TCFE8, and is used by several thousand research groups in the world, including POSCO, KIST, KIMS, etc. in Korea. A comprehensive thermodynamic database for high-entropy alloy systems has also been developed recently and is now available together with a part of the steel database through the Virtual Lab web-platform (http://www.virtuallab.co.kr/ko/index.html
3. Computational material and process design and development of a machine-learning based computational materials design technology
The atomistic simulation and Thermodynamic calculation open a new machine-learning technique for materials and process design of advanced structural and functional materials by providing new features that may have improved correlation with materials properties.