V. A. Starukhin, A. A. Mirzoev, A. G. Vorontsov, “The application of Schommers scheme for the calculation of effective pair potential in NPT ensemble”, Vestn. Yuzhno-Ural. Gos. Un-ta. Ser. Matem. Mekh. Fiz., 2011, Issue 4,Pages <nobr>106

This article is cited in 1 paper

Physics

The application of Schommers scheme for the calculation of effective pair potential in NPT ensemble

V. A. Starukhin, A. A. Mirzoev, A. G. Vorontsov

South Ural State University

Abstract: 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.

Keywords: effective pair potential, computer simulation, disordered systems, liquid structure, molecular dynamics.

UDC: 538.911, 538.913

Received: 10.03.2011