Citation

Koh, Pin Wai and Yoon, Tiem Leong and Lim, Thong Leng and Goh, Eong Sheng and Chang, Yee Hui Robin (2020) Generation of ground-state structures and electronic properties of ternary AlxTiyNiz clusters (x + y + z = 6) with a two-stage density functional theory global search approach. International Journal of Quantum Chemistry, 120 (2). pp. 1-12. ISSN 0020-7608

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Abstract

The structural and electronic properties of ternary AlxTiyNiz clusters, where x, y, and z are integers and x + y + z = 6, are investigated. Both Slater, Vosko, Wilks, and Nusair and B3LYP exchange‐correlation (XC) functionals are employed in a two‐stage density functional theory (DFT) calculations to generate these clusters. In the first stage, a minimum energy cluster structure is generated by an unbiased global search algorithm coupled with a DFT code using a light XC functional and small basis sets. In the second stage, the obtained cluster structure is further optimized by another round of global minimization search coupled with a DFT calculator using a heavier XC functional and more costly basis set. Electronic properties of the structures are illustrated in the form of a ternary diagram. Our DFT calculations find that the thermodynamic stability of the clusters increases with the increment in the number of constituent nickel atoms. These results provide a new insight to the structure, stability, chemical order, and electronic properties for the ternary alloy nanoclusters.

Item Type:	Article
Uncontrolled Keywords:	Alloys, Al-Ti-Ni ternary alloy clusters, electronic structures, first-principles calculations, ground-state structures
Subjects:	T Technology > TN Mining engineering. Metallurgy > TN600-799 Metallurgy
Divisions:	Faculty of Engineering and Technology (FET)
Depositing User:	Ms Suzilawati Abu Samah
Date Deposited:	14 Dec 2020 13:44
Last Modified:	14 Dec 2020 13:44
URII:	http://shdl.mmu.edu.my/id/eprint/7935

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