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Theoretical Calculations for Elastic and Thermodynamic Properties of NbN₂ under High Pressure

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Hou B.-S., Liu K., Mao X.-C., Tan J., Zhou X.-L.
Acta Physica Polonica A
|
2017
|
vol. 132
|
issue 4
1363-1370
EN
The structural and elastic properties of NbN₂ at high pressures were investigated through the first-principles calculation. Results indicate that NbN₂ is a potential hard material. NbN₂ meets mechanical stability criteria and possesses ductility within the pressure of 100 GPa. The elastic anisotropy under high pressure was achieved by the elastic anisotropy factors, which reduce with increasing pressure. Using the quasi-harmonic Debye model, we also investigated the thermodynamic properties of NbN₂.
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