Byeong‐Joo Lee
Pohang University of Science and Technology · 工学
研究室紹介
Professor Byeong-Joo Lee's research lab specializes in computational materials science, focusing on the atomic-scale understanding and design of advanced structural and functional materials. Key research directions include the development and application of interatomic potentials—particularly modified embedded-atom method (MEAM) potentials—for predicting the thermomechanical and defect properties of high-entropy alloys (HEAs), transition metals, and oxide systems. The lab integrates atomistic simulations with machine learning to accelerate materials discovery, especially in optimizing HEA compositions for enhanced mechanical performance. They also conduct thermodynamic optimization of complex oxide systems relevant to superconductors and ceramics.
Research Overview
Research Output Trend
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Selected Papers
15Abstract Although high-entropy alloys (HEAs) are attracting interest, the physical metallurgical mechanisms related to their properties have mostly not been clarified, and this limits wider industrial applications, in addition to the high alloy costs. We clarify the physical metallurgical reasons for the materials phenomena (sluggish diffusion and micro-twining at cryogenic temperatures) and investigate the effect of individual elements on solid solution hardening for the equiatomic CoCrFeMnNi H
The modified embedded-atom method, a first nearest-neighbor semiempirical model for atomic potentials, can describe the physical properties of a wide range of elements and alloys with various lattice structures. However, the model is not quite successful for bcc metals in that it predicts the order among the size of low index surface energies incorrectly and that it generates a structure more stable than bcc for some bcc metals. In order to remove the problems, the formalism has been extended so
The second nearest-neighbor modified embedded atom method (MEAM) [Phys. Rev. B 62, 8564 (2000)], developed in order to solve problems of the original first nearest-neighbor MEAM on bcc metals, has now been applied to all bcc transition metals, Fe, Cr, Mo, W, V, Nb, and Ta. The potential parameters could be determined empirically by fitting to $(\ensuremath{\partial}B/\ensuremath{\partial}P),$ elastic constants, structural energy differences among bcc, fcc and hcp structures, vacancy-formation en
Modified embedded atom method (MEAM) potentials for fcc elements Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb have been newly developed using the original first nearest-neighbor MEAM and the recently developed second nearest-neighbor MEAM formalisms. It was found that the original MEAM potentials for fcc elements show some critical shortcomings such as structural instability and incorrect surface reconstructions on (100), (110), and/or (111) surfaces. The newly developed MEAM potentials solve most of the