Structure stabilities and mono-vacancy properties of BCC transition metals by MAEAM potentials
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Structure stabilities and mono‑vacancy properties of BCC transition metals by MAEAM potentials Gwang‑Byol Jong1 · Hak‑Son Jin1 · Pom Song1 Received: 1 February 2020 / Accepted: 15 October 2020 © Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract The structure stabilities and the mono-vacancy properties of the body-centered cubic transition metals were studied by the molecular static or molecular dynamic method on the basis of the improved ones of the modified analytic embedded atom method potentials. First, the molecular static method was applied to calculate the cohesive energies for the several possible structures under the assumption of the constant volume and to study the structure energies as functions of the volume, the formation and migration energies of the mono-vacancies for the body-centered cubic transition metals, Cr, Fe, Mo, Nb, Ta, V and W. Second, we derived the formulae to calculate the forces acting on the atoms on the basis of the modified analytic embedded atom potential form for the body-centered cubic and the face-centered cubic metals. These formulae were applied to simulate the structure stabilities and the mono-vacancy relaxation properties for the body-centered cubic transition metals by the molecular dynamic method. The molecular static and the molecular dynamic simulation results are in good agreement with the experimental data and the precedent results. Thus, it can be seen that the improved potential models and the formulae are effective for the researches on the properties of the body-centered cubic transition metals. Keywords EAM · MAEAM · BCC transition metal · Cohesive energy · Mono-vacancy property · MD method
1 Introduction Modeling the interaction potential between atoms is the condition to study the physical properties of materials scientifically. One important methodology of material research is evaluating the structure stabilities, the mono-vacancy properties, etc. on the basis of the potential model that provides the calculation results mainly fit the experimental data on the several physical properties [1–16]. The embedded atom method (EAM) that provides the model of interaction potential between atoms in the condensed systems explains many physical properties of the materials so well that has been studied a lot and is developing continuously [1–13]. The atomic electron densities were averaged spherically and the linear superposition of the electron densities of neighbor atoms were taken as the host electron density in the original EAM, so the EAM yielded the unrealistic research results for several cases [4–8]. Johnson and Oh suggested the * Hak‑Son Jin [email protected]; [email protected] 1
Faculty of Energy Science, Kim Il Sung University, Pyongyang, Democratic People’s Republic of Korea
analytic forms of the pair potential and the atomic electron density function called as analytic embedded atom method (AEAM) for body-centered cubic (BCC) metals [3]. A related approach by adding a modification term to the total energy expression was sugge
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