AB INITIO CALCULATIONS OF STRUCTURAL, PHASE TRANSITION, PHONON AND THERMODYNAMIC PROPERTIES OF ALAS

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FAZELI KISOMI ALI; MOUSAVI SEYED JAVAD

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Journal: JOURNAL OF RESEARCH ON MANY BODY SYSTEMS Year:2017 | Volume:6 | Issue:12 Page(s): 59-65

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Title

AB INITIO CALCULATIONS OF STRUCTURAL, PHASE TRANSITION, PHONON AND THERMODYNAMIC PROPERTIES OF ALAS

Author(s)

FAZELI KISOMI ALI | MOUSAVI SEYED JAVAD | Issue Writer Certificate

Keywords

QUASIQ1

HARMONIC DEBYEQ1

EINSTEIN MODELQ2

THERMODYNAMIC PROPERTIESQ1

PHASE TRANSITIONQ1

ALUMINUM ARSENIDEQ1

Abstract

This paper is an attempt to investigate the structural properties, PHASE TRANSITION, and thermodynamic and phonon properties of AlAs. QUASI-harmonic Debye- EINSTEIN MODEL was used to obtain lattice constant and static Bulk modulus B0 for B3, B8 and B1phases. These results showed good consistency with experimental results and other theoretical data. Afterwards, the PHASE TRANSITIONs of B3 to B1 and B3 to B8 obtained were equal to 7.9 GPa and 11.2 GPa respectively, which also indicated a good consistency with the theoretical and experimental results. In addition, phonon properties of B3 phase were compared with experimental data, and the results demonstrated a good consistency with experimental results especially in the gamma point that is the basis of thermodynamic calculations. Furthermore, the diagrams of heat capacity at constant volume and heat capacity at constant pressure were investigated in terms of temperature for B3 phase, and the results showed their significant consistency with theoretical and experimental results.

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APA: Copy

FAZELI KISOMI, ALI, & MOUSAVI, SEYED JAVAD. (2017). AB INITIO CALCULATIONS OF STRUCTURAL, PHASE TRANSITION, PHONON AND THERMODYNAMIC PROPERTIES OF ALAS. JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, 6(12), 59-65. SID. https://sid.ir/paper/243725/en

Vancouver: Copy

FAZELI KISOMI ALI, MOUSAVI SEYED JAVAD. AB INITIO CALCULATIONS OF STRUCTURAL, PHASE TRANSITION, PHONON AND THERMODYNAMIC PROPERTIES OF ALAS. JOURNAL OF RESEARCH ON MANY BODY SYSTEMS[Internet]. 2017;6(12):59-65. Available from: https://sid.ir/paper/243725/en

IEEE: Copy

ALI FAZELI KISOMI, and SEYED JAVAD MOUSAVI, “AB INITIO CALCULATIONS OF STRUCTURAL, PHASE TRANSITION, PHONON AND THERMODYNAMIC PROPERTIES OF ALAS,” JOURNAL OF RESEARCH ON MANY BODY SYSTEMS, vol. 6, no. 12, pp. 59–65, 2017, [Online]. Available: https://sid.ir/paper/243725/en

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