Byeong‐Joo Lee
Pohang University of Science and Technology 기계공학과 · Engineering
이 교수의 연구실은 원자력학적 상호작용을 정밀하게 기술하는 수정된 임베디드 원자 방법(MEAM) 잠재력 모델을 중심으로, 체내구조금속금속과 FCC 금속의 물리적 성질을 정량적으로 예측하는 데 중점을 두고 있습니다. 특히 bcc 금속의 구조 안정성과 표면 에너지 문제를 해결하기 위해 제2근접 이웃 상호작용을 포함한 MEAM 모델을 개발하여 다양한 금속과 합금의 기계적·열적·점결함 성질을 고정밀도로 예측합니다. 이는 나노소재 설계 및 첨단 금속 재료의 내구성 평가에 기여합니다.
Figures are computed from collected data and may differ slightly.
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
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