Ab-initio combined the Calphad approach to the phase equilibria in the ternary Ti-Mo-N system

Author:

Daclan R.A.1,Mena M.G.1,Vasquez M.R.1,Gierlotka W.2

Affiliation:

1. Department of Mining, Metallurgical, and Materials Engineering, College of Engineering, University of the Philippines-Diliman, Philippines

2. Materials Science and Engineering Department, National Dong Hwa University, Taiwan

Abstract

The ternary Ti-Mo-N system is an important material used as a surface coating, hardener, and wear and corrosion protection layer. Knowledge of the phase equilibria, phase transformations, and phase stabilities of this alloy is important to realizeits potential applications. In this paper, formation energies of three intermetallic compounds, Mo2N-beta, Mo2Ngamma, and MoN-delta, were determined by ab-initio calculations.Then , the Calphad approach was applied to thermodynamically model the Mo-Ti, Mo-N, and Mo-Ti-N systems. The obtained Gibbs energies were used to calculate the phase diagram and thermodynamic properties of the Ti-Mo-N system. The present model is in good agreement with experimental data reported in the literature. The results of this work can be used as a basis for future investigations of the Ti-Mo-N system, as well as a basis for practical industrial applications.

Publisher

National Library of Serbia

Subject

Materials Chemistry,Metals and Alloys,Mechanics of Materials,Geotechnical Engineering and Engineering Geology

Reference53 articles.

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2. H. Jehn, P. Ettmayer, The molybdenum-nitrogen phase diagram, Journal of Less-Common Metalls, 58 (1978) 85-98. DOI: 10.1016/0022-5088(78)90073-5.

3. B. Neumann, C. Kroger, H. Kunz, Die bildungswärmen der nitride, V. Die verbrennungswärmen iniger metalle und metallnitride (in Ger.), Zeitschrift fur Anorganische und Allgemeine Chemie, (218) (1934) 379-401.

4. A.D. Mah, Rep. Invest. No. 5529, U. S. Bur. Mines, (1969).

5. S. Satoh, Scientific papers of the Institute of Physical and Chemical Research, 34 (1938) 1001.

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