Record Details

Molecular simulation study of the structural properties in InxGa1−xAs alloys: comparison between Valence Force Field and Tersoff potential models

DSpace at IIT Bombay

View Archive Info
 
 
Field Value
 
Title Molecular simulation study of the structural properties in InxGa1−xAs alloys: comparison between Valence Force Field and Tersoff potential models
 
Creator ADHIKARI, JHUMPA
 
Subject temperature
thermodynamics
monte carlo methods
molecular simulation
 
Description The thermodynamic and structural properties of compound semiconductor alloys have been generally modelled using either the Valence Force Field model or the Tersoff potential model. This work compares the properties, such as lattice constant and bond length, of the InxGa1−xAs alloy as predicted by Monte Carlo simulations in the semigrand isothermal isobaric ensemble using both the potential models, with experimental data. The lattice constants are expected to follow the Vegard’s law at any given temperature. Valence Force Field model predicts bond length data which follows the experimentally determined values at 300 K; whereas the Tersoff model forecasts that the virtual crystal approximation will be followed. The VFF model, with its experimentally determined parameters, is found to be better for modelling the alloy at room temperature. The Tersoff model, with its fitted parameters, on the other hand predicts the effect of temperature on the microscopic structure of the alloy better. The parameters of the Tersoff potential characterizing the In–Ga interactions can be further improved to predict bond lengths more accurately.
 
Publisher Elsevier
 
Date 2009-02-13T15:05:28Z
2011-11-25T16:42:22Z
2011-12-26T13:05:40Z
2011-12-27T05:52:50Z
2009-02-13T15:05:28Z
2011-11-25T16:42:22Z
2011-12-26T13:05:40Z
2011-12-27T05:52:50Z
2008
 
Type Article
 
Identifier Computational Materials Science 43(4), 616-622
0927-0256
http://dx.doi.org/10.1016/j.commatsci.2008.01.005
http://hdl.handle.net/10054/622
http://dspace.library.iitb.ac.in/xmlui/handle/10054/622
 
Language en