Molecular simulation study of miscibility of ternary and quaternary InGaAlN alloys

被引:35
作者
Adhikari, J [1 ]
Kofke, DA [1 ]
机构
[1] SUNY Buffalo, Dept Biol & Chem Engn, Buffalo, NY 14260 USA
关键词
D O I
10.1063/1.1728317
中图分类号
O59 [应用物理学];
学科分类号
摘要
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. (C) 2004 American Institute of Physics.
引用
收藏
页码:6129 / 6137
页数:9
相关论文
共 35 条
  • [1] Molecular simulation study of miscibility in InxGa1-xN ternary alloys
    Adhikari, J
    Kofke, DA
    [J]. JOURNAL OF APPLIED PHYSICS, 2004, 95 (08) : 4500 - 4502
  • [2] ADHIKARI J, 2003, THESIS U BUFFALO STA
  • [3] STATISTICAL THERMODYNAMICS OF POLYDISPERSE FLUIDS
    BRIANO, JG
    GLANDT, ED
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) : 3336 - 3343
  • [4] Luminescences from localized states in InGaN epilayers
    Chichibu, S
    Azuhata, T
    Sota, T
    Nakamura, S
    [J]. APPLIED PHYSICS LETTERS, 1997, 70 (21) : 2822 - 2824
  • [5] Phase separation and ordering in InGaN alloys grown by molecular beam epitaxy
    Doppalapudi, D
    Basu, SN
    Ludwig, KF
    Moustakas, TD
    [J]. JOURNAL OF APPLIED PHYSICS, 1998, 84 (03) : 1389 - 1395
  • [6] Phase separation in InGaN grown by metalorganic chemical vapor deposition
    El-Masry, NA
    Piner, EL
    Liu, SX
    Bedair, SM
    [J]. APPLIED PHYSICS LETTERS, 1998, 72 (01) : 40 - 42
  • [7] Direct calculation of liquid-vapor phase equilibria from transition matrix Monte Carlo simulation
    Errington, JR
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (22) : 9915 - 9925
  • [8] Canonical transition probabilities for adaptive Metropolis stimulation
    Fitzgerald, M
    Picard, RR
    Silver, RN
    [J]. EUROPHYSICS LETTERS, 1999, 46 (03): : 282 - 287
  • [9] Monte Carlo transition dynamics and variance reduction
    Fitzgerald, M
    Picard, RR
    Silver, RN
    [J]. JOURNAL OF STATISTICAL PHYSICS, 2000, 98 (1-2) : 321 - 345
  • [10] Frenkel D., 2000, Computational Science Series