Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys
Identifieur interne : 00A425 ( Main/Repository ); précédent : 00A424; suivant : 00A426Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys
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Abstract
Molecular simulations are conducted to determine the limits of miscibility of a valence force field model for zinc-blende-structured In1-x-yGaxAlyN semiconductor alloys. The transition matrix Monte Carlo method is used to calculate the free energy of the model alloys as a function of temperature and alloy composition (considering both x and y ranging from zero to unity). Analysis of the free-energy surface provides values for the upper critical solution temperature of the ternary alloys: InGaN (1550 K), InAlN (2700 K), and GaAlN (195 K). The miscibility envelope of the quaternary alloy is determined at 773 K and 1273 K. The excess properties of the mixtures are calculated, and it is found that the excess entropy is negligible, and the excess enthalpy is nearly independent of temperature. Consequently, regular-solution theory provides a good description of the thermodynamic properties of the alloys, and comparison of the simulation results with the phase behavior previously reported using regular-solution theory finds good agreement. Structural properties of the ternary compounds are examined in terms of the local compositions. For InGaN it is found (surprisingly) that there is a slight preference for In atoms to have Ga atoms rather than other In atoms as neighbors, in comparison to a random mixture. The two other ternary compounds exhibit the expected behavior, in which the (small) deviations from random mixing tend to favor segregation of like atoms. Among the ternaries, GaAlN is found to show the greatest deviations from random mixing. © 2004 American Institute of Physics.
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<record><TEI><teiHeader><fileDesc><titleStmt><title xml:lang="en" level="a">Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys</title><author><name sortKey="Adhikari, Jhumpa" uniqKey="Adhikari J">Jhumpa Adhikari</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">État de New York</region></placeName><wicri:cityArea>Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo</wicri:cityArea></affiliation></author><author><name sortKey="Kofke, David A" uniqKey="Kofke D">David A. Kofke</name><affiliation wicri:level="2"><inist:fA14 i1="01"><s1>Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></inist:fA14><country xml:lang="fr">États-Unis</country><placeName><region type="state">État de New York</region></placeName><wicri:cityArea>Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo</wicri:cityArea></affiliation></author></titleStmt><publicationStmt><idno type="inist">04-0242501</idno><date when="2004-06-01">2004-06-01</date><idno type="stanalyst">PASCAL 04-0242501 AIP</idno><idno type="RBID">Pascal:04-0242501</idno><idno type="wicri:Area/Main/Corpus">00B716</idno><idno type="wicri:Area/Main/Repository">00A425</idno></publicationStmt><seriesStmt><idno type="ISSN">0021-8979</idno><title level="j" type="abbreviated">J. appl. phys.</title><title level="j" type="main">Journal of applied physics</title></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Aluminium compounds</term><term>Computerized simulation</term><term>Enthalpy</term><term>Entropy</term><term>Free energy</term><term>Gallium compounds</term><term>III-V semiconductors</term><term>Indium compounds</term><term>Molecular dynamics method</term><term>Phase diagrams</term><term>Segregation</term><term>Solubility</term><term>Theoretical study</term><term>Wide band gap semiconductors</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>6475</term><term>6540G</term><term>8130D</term><term>Etude théorique</term><term>Simulation ordinateur</term><term>Indium composé</term><term>Aluminium composé</term><term>Gallium composé</term><term>Semiconducteur III-V</term><term>Semiconducteur bande interdite large</term><term>Entropie</term><term>Enthalpie</term><term>Energie libre</term><term>Solubilité</term><term>Ségrégation</term><term>Diagramme phase</term><term>Méthode dynamique moléculaire</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Molecular simulations are conducted to determine the limits of miscibility of a valence force field model for zinc-blende-structured In<sub>1-x-y</sub>Ga<sub>x</sub>Al<sub>y</sub>N semiconductor alloys. The transition matrix Monte Carlo method is used to calculate the free energy of the model alloys as a function of temperature and alloy composition (considering both x and y ranging from zero to unity). Analysis of the free-energy surface provides values for the upper critical solution temperature of the ternary alloys: InGaN (1550 K), InAlN (2700 K), and GaAlN (195 K). The miscibility envelope of the quaternary alloy is determined at 773 K and 1273 K. The excess properties of the mixtures are calculated, and it is found that the excess entropy is negligible, and the excess enthalpy is nearly independent of temperature. Consequently, regular-solution theory provides a good description of the thermodynamic properties of the alloys, and comparison of the simulation results with the phase behavior previously reported using regular-solution theory finds good agreement. Structural properties of the ternary compounds are examined in terms of the local compositions. For InGaN it is found (surprisingly) that there is a slight preference for In atoms to have Ga atoms rather than other In atoms as neighbors, in comparison to a random mixture. The two other ternary compounds exhibit the expected behavior, in which the (small) deviations from random mixing tend to favor segregation of like atoms. Among the ternaries, GaAlN is found to show the greatest deviations from random mixing. © 2004 American Institute of Physics.</div></front></TEI><inist><standard h6="B"><pA><fA01 i1="01" i2="1"><s0>0021-8979</s0></fA01><fA02 i1="01"><s0>JAPIAU</s0></fA02><fA03 i2="1"><s0>J. appl. phys.</s0></fA03><fA05><s2>95</s2></fA05><fA06><s2>11</s2></fA06><fA08 i1="01" i2="1" l="ENG"><s1>Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys</s1></fA08><fA11 i1="01" i2="1"><s1>ADHIKARI (Jhumpa)</s1></fA11><fA11 i1="02" i2="1"><s1>KOFKE (David A.)</s1></fA11><fA14 i1="01"><s1>Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200</s1><sZ>1 aut.</sZ><sZ>2 aut.</sZ></fA14><fA20><s1>6129-6137</s1></fA20><fA21><s1>2004-06-01</s1></fA21><fA23 i1="01"><s0>ENG</s0></fA23><fA43 i1="01"><s1>INIST</s1><s2>126</s2></fA43><fA44><s0>8100</s0><s1>© 2004 American Institute of Physics. All rights reserved.</s1></fA44><fA47 i1="01" i2="1"><s0>04-0242501</s0></fA47><fA60><s1>P</s1></fA60><fA61><s0>A</s0></fA61><fA64 i1="01" i2="1"><s0>Journal of applied physics</s0></fA64><fA66 i1="01"><s0>USA</s0></fA66><fC01 i1="01" l="ENG"><s0>Molecular simulations are conducted to determine the limits of miscibility of a valence force field model for zinc-blende-structured In<sub>1-x-y</sub>Ga<sub>x</sub>Al<sub>y</sub>N semiconductor alloys. The transition matrix Monte Carlo method is used to calculate the free energy of the model alloys as a function of temperature and alloy composition (considering both x and y ranging from zero to unity). Analysis of the free-energy surface provides values for the upper critical solution temperature of the ternary alloys: InGaN (1550 K), InAlN (2700 K), and GaAlN (195 K). The miscibility envelope of the quaternary alloy is determined at 773 K and 1273 K. The excess properties of the mixtures are calculated, and it is found that the excess entropy is negligible, and the excess enthalpy is nearly independent of temperature. Consequently, regular-solution theory provides a good description of the thermodynamic properties of the alloys, and comparison of the simulation results with the phase behavior previously reported using regular-solution theory finds good agreement. Structural properties of the ternary compounds are examined in terms of the local compositions. For InGaN it is found (surprisingly) that there is a slight preference for In atoms to have Ga atoms rather than other In atoms as neighbors, in comparison to a random mixture. The two other ternary compounds exhibit the expected behavior, in which the (small) deviations from random mixing tend to favor segregation of like atoms. 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