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Molecular simulation predictions of miscibility characteristics and critical exponents in compound semiconductors

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Title Molecular simulation predictions of miscibility characteristics and critical exponents in compound semiconductors
 
Creator SIKDER, S
RATHI, P
ADHIKARI, J
 
Subject FORCE-FIELD MODEL
III-V
PHASE-DIAGRAMS
ALLOYS
TERNARY
WURTZITE
SYSTEMS
BETA
1ST-PRINCIPLES
REGION
Computer simulation
Phase diagrams
Solid solutions
Semiconducting III-V materials
Semiconducting II-VI materials
Semiconducting ternary compounds
 
Description Compound semiconductor alloys have been the focus of research as materials of construction for optoelectronic devices. The miscibility of these alloys is difficult to quantify experimentally. The literature data available, from theoretical modelling studies using the regular solution theory, shows wide variance. Hence, in this study, the molecular simulation approach is used with empirical Valence Force Field potential model to predict the miscibility diagrams, critical state properties and critical exponents for semiconductors. Simulation results indicate Al(x)Ga(1-x)As, Al(x)Ga(1-x)P and Al(x)Ga(1-x)Sb alloys are completely miscible at room temperature. For the other alloys, the miscibility diagram is asymmetric and the upper critical solution temperature (UCST) increases as the lattice mismatch increases. At a temperature below UCST, wide miscibility gap exists and phase segregation occurs. The critical exponents, alpha(C) and beta(C), calculated are found to be in good agreement with known solution values. (C) 2011 Elsevier B.V. All rights reserved.
 
Publisher ELSEVIER SCIENCE BV
 
Date 2012-06-26T07:11:31Z
2012-06-26T07:11:31Z
2011
 
Type Article
 
Identifier JOURNAL OF CRYSTAL GROWTH,324(1)284-289
0022-0248
http://dx.doi.org/10.1016/j.jcrysgro.2011.03.053
http://dspace.library.iitb.ac.in/jspui/handle/100/14102
 
Language English