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A first-principles study of structural and mechanical properties of Ti3AlCxN1-x alloys

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Abstract.

The structural stability, electronic structural and mechanical properties of \( {\rm Ti}_{3}{\rm AlC}_{\mathit{x}} {\rm N}_{1-{\mathit x}}\) ( \( 0\le x\le 1\) has been investigated using the first-principles pseudopotential plane-wave method. The results for the formation energy of these compounds indicate that all the structures are stable. The equilibrium lattice constant values of Ti3AlC and Ti3AlN compounds are in good agreement with the experimental and theoretical data. Bonding behaviour of these alloys has been explained based on Cauchy pressure, electronic density of states and charge density. The Ti3AlN and \( {\rm Ti}_{3}{\rm AlC}_{{\mathit{x}}} {\rm N}_{1-\mathit{x}}\) alloys show metallic bonding whereas Ti3AlC and Ti3Al display directional bonding, judged from Cauchy pressure values. All the structures satisfy the Born stability criteria in terms of elastic constants. Based on the G/B ratios, all structures are associated with ductile behaviour except Ti3Al and Ti3AlC which are brittle.

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  1. Defence Metallurgical Research Laboratory, Kanchanbagh P.O., 500058, Hyderabad, India

    Ashish Pathak

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  1. Ashish Pathak
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Correspondence to Ashish Pathak.

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Pathak, A. A first-principles study of structural and mechanical properties of Ti3AlCxN1-x alloys. Eur. Phys. J. Plus 132, 190 (2017). https://doi.org/10.1140/epjp/i2017-11474-0

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