Modelling of Ni3(Ti,V) system through first-principle calculations

Santhy, K and Vamsi, KV and Karthikeyan, S (2019) Modelling of Ni3(Ti,V) system through first-principle calculations. In: 10th International Conference of Materials Processing and Characterization, ICMPC 2020, 21-23, February 2020, India, pp. 278-281.

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Abstract

Present study concentrates to identify the phase of stability of Ni3(Ti,V) phase through first principle calculations. Initially, enthalpy of formation of stable Ni3Ti in D024 and Ni3V in D022 structures are calculated and compared with the literature data. The stability of Ni3Ti and Ni3V phases in L12, D022, D024, D019, D0a crystal structures are compared by its calculated enthalpy of formation. Stability of Ni3(Ti,V) phase with respect to FCC crystal structures are calculated using Thermo-Calc software. To identify the possibility of formation of new intermediate phase such as Ni3(Ti1-XVX) x = 0, 0.25, 0.5, 0.75, 1 in L12, D022, D024, D019 and D0a structures, enthalpy of mixing is calculated. The result shows that Ni3Ti0.5V0.5 phase is stable at D019 crystal structure than D022 and D024

Item Type:	Conference Paper
Publication:	Materials Today: Proceedings
Publisher:	Elsevier Ltd
Additional Information:	The copyright of this article belongs to Elsevier Ltd
Department/Centre:	Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited:	20 Aug 2020 10:31
Last Modified:	20 Aug 2020 10:31
URI:	http://eprints.iisc.ac.in/id/eprint/66341

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