Citation

Low, Lay Chen and Lim, Thong Leng and Yoon, Tiem Leong (2021) Computational Simulation of Lead Chalcogenide Alloys. In: 2nd FET PG Engineering Colloquium Proceedings 2021, 1-15 Dec. 2021, Online Conference. (Unpublished)

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Abstract

Pb-Sr-Se ternary alloys are predicted using variable composition evolutionary search in USPEX. All survived structures are tabled into the convex hull to identify the thermodynamic stable phase. Total energy minimization calculation using PAW method with 280eV cutoff energy and MP smearing of electronic occupations to ensure convergence. AM05 functional is used to treat as electronic exchange-correlation interaction in VASP. Structure stability is evaluated through elastic constants and phonon dispersion calculations. BoltzTraP is applied to calculate electronic carrier transport under semiclassical Boltzman transport theory; lattice thermal conductivity is calculated using Phonop3y. All transport parameters are fed into ZT equation for thermoelectric properties.

Item Type:	Conference or Workshop Item (Paper)
Uncontrolled Keywords:	Density Functional theory, crystal structure prediction, lead chalcogenide alloy, Thermoelectric, Mechanical properties
Subjects:	T Technology > TK Electrical engineering. Electronics Nuclear engineering > TK2000-2891 Dynamoelectric machinery and auxiliaries
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Nurul Iqtiani Ahmad
Date Deposited:	26 Jan 2022 03:59
Last Modified:	26 Jan 2022 03:59
URII:	http://shdl.mmu.edu.my/id/eprint/9909

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