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Proceedings of the 4th 2016 International Conference on Material Science and Engineering (ICMSE 2016)
Nb-Al alloy compounds are expected to be high temperature structural materials. However, the low toughness and poor oxidation resistance are the main obstacles to hinder Nb-Al intermetallics from applications. In this paper, a new monoclinic phase of NbAl 3 was proposed by particle swarm optimization. Structural and mechanical properties of monoclinic phase were investigated using the first-principles method. The calculated enthalpies suggested that the known tetragonal structure was moredoi:10.2991/icmse-16.2016.36 fatcat:s6ivevdbtrb7fkhgc7djzwd2au