Lee, BJ Shim, JH Baskes, MI 2024-01-21T08:06:45Z 2024-01-21T08:06:45Z 2021-09-03 2003-10-01 2469-9950 https://pubs.kist.re.kr/handle/201004/138150 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 problems and describe the bulk properties (elastic constants, structural energy differences), point defect properties (vacancy and interstitial formation energy and formation volume, activation energy of vacancy diffusion), planar defect properties (stacking fault energy, surface energy, surface relaxation and reconstruction), and thermal properties (thermal expansion coefficients, specific heat, melting point, heat of melting) of the fcc elements considered, in good agreement with relevant experimental information. It has been shown that in the MEAM the degree of many-body screening (C-min) is an important material property and that structural stability at finite temperatures should be included as a checkpoint during development of semiempirical potentials. English AMER PHYSICAL SOC SURFACE FREE-ENERGIES ALUMINUM SILICON Semiempirical atomic potentials for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, Al, and Pb based on first and second nearest-neighbor modified embedded atom method Article 10.1103/PhysRevB.68.144112 1 PHYSICAL REVIEW B, v.68, no.14 PHYSICAL REVIEW B 68 14 scie scopus 000186422500028 2-s2.0-0345305416 Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Materials Science Physics Article SURFACE FREE-ENERGIES ALUMINUM SILICON semi-empirical atomic potential molecular cynamics modified embedded atom method