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Chelyab. Fiz.-Mat. Zh., 2016, Volume 1, Issue 1, Pages 118–125 (Mi chfmj13)  

Physics

The integrated environment for semi-automatic simulations of crystals using GULP program

D. B. Izergin, D. A. Zakharyevich

Chelyabinsk State University, Chelyabinsk, Russia

Abstract: The article describes an integrated environment for automation of the atomistic simulation program GULP, which includes the graphical user interface (GUI) and the development framework for automatic performing of repeating and interdependent computations using external algorithms. The performance of the environment is illustrated by the calculations of lattice energy landscapes in composition space and cation migration path in the crystal lattice.

Keywords: atomistic simulation, crystal lattice, phase diagrams, defects, GULP.

Funding Agency Grant Number
Russian Foundation for Basic Research 13-08-01347


Full text: PDF file (1711 kB)
References: PDF file   HTML file
UDC: 538.913
Received: 10.12.2015
Revised: 10.02.2016

Citation: D. B. Izergin, D. A. Zakharyevich, “The integrated environment for semi-automatic simulations of crystals using GULP program”, Chelyab. Fiz.-Mat. Zh., 1:1 (2016), 118–125

Citation in format AMSBIB
\Bibitem{IzeZak16}
\by D.~B.~Izergin, D.~A.~Zakharyevich
\paper The integrated environment for semi-automatic simulations of crystals using GULP program
\jour Chelyab. Fiz.-Mat. Zh.
\yr 2016
\vol 1
\issue 1
\pages 118--125
\mathnet{http://mi.mathnet.ru/chfmj13}
\elib{https://elibrary.ru/item.asp?id=27541613}


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