The application of Schommers scheme for the calculation of effective pair potential in NPT ensemble
Автор: Staruhin Victor Andreevich, Mirzoev Alexander Aminulaevich, Vorontsov Alexander Gennadevich
Рубрика: Физика
Статья в выпуске: 10 (227), 2011 года.
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An algorithm for effective pair potential obtaining was elaborated. It is based on Schommers scheme and molecular dynamics simulation in NPT ensemble. An effective pair potential for liquid iron near its melting point was calculated. Peculiarity of the new scheme allowed us to obtain an effective potential which could reproduce both structure and density of the system
Effective pair potential, computer simulation, disordered systems, liquid structure, molecular dynamics
Короткий адрес: https://sciup.org/147158659
IDR: 147158659
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