About this Abstract |
Meeting |
MS&T21: Materials Science & Technology
|
Symposium
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High Entropy Materials: Concentrated Solid Solutions, Intermetallics, Ceramics, Functional Materials and Beyond II
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Presentation Title |
Structural and Mechanical Properties of High Entropy Metal-nitride |
Author(s) |
Saro San, Wai-Yim Ching |
On-Site Speaker (Planned) |
Saro San |
Abstract Scope |
High entropy metal-nitrides (HENs) are a new developing area with the potential of functional materials. Binary and ternary transition metal-nitride were well recognized in the last three decades. Incorporating high entropy alloys with nitride is needed to modify TM-nitride properties. We report the results of first-principles calculations of 4 HEN using large supercells of 512 atoms in a single-phase rock-salt fcc structure. The transition metals are randomly distributed at the cation site. The optimized structures using VASP are used to calculate the electronic structure, interatomic bonding, and mechanical properties of 4 HENs. We use the novel concept of total bond-order density (TBOD) and its partial components based on the quantum mechanical metric for internal cohesion. The results show that the HEN containing Al have higher TBOD with smaller volume, and AlCrMoTaTiN possesses the highest elastic moduli and more ductile. These findings are valuable for understanding and designing HENs. |