Density functional theory calculations of mechanical and electronic properties of W1−xTaxN6, W1−xMoxN6, and Mo1−xTaxN6 (0 ≤ x ≤ 1) alloys in a hexagonal structure
IF 2.4 3区 材料科学Q3 MATERIALS SCIENCE, COATINGS & FILMS
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引用次数: 0
Abstract
In this study, we report the structural, energetic, mechanical, electronic, thermal, and magnetic properties of W1−xTaxN6, W1−xMoxN6, and Mo1−xTaxN6 (0 ≤ x ≤ 1) alloys in a hexagonal structure (space group: R3¯m) determined using density functional theory–based first-principles calculations. These compounds are mechanically stable, whereas W0.33Ta0.66N6 is vibrationally unstable. Among both mechanically and vibrationally stable compounds, W0.66Ta0.33N6 and W0.66Mo0.33N6 have the highest hardness of 55 GPa, while the softest alloy (Mo0.33Ta0.66N6) exhibits 46 GPa, indicating new potential super hard materials. The high hardness in these materials is attributed to the combined effect of covalent N–N bonding of hexagonal rings and a metal to nitrogen charge transfer. Only two alloys, W0.33Mo0.66N6 and W0.66Mo0.33N6, are semiconducting alloys with electronic bandgaps of 1.82 and 1.92 eV, respectively. A significant magnetic moment of 0.82 μB per unit metal was calculated for W0.66Mo0.33N6.
期刊介绍:
Journal of Vacuum Science & Technology A publishes reports of original research, letters, and review articles that focus on fundamental scientific understanding of interfaces, surfaces, plasmas and thin films and on using this understanding to advance the state-of-the-art in various technological applications.