Theoretical investigations of structural, elastic and electronic properties of M2N3 (M = Zr, Hf, W and Re) with U2S3 structure

• The properties of U2S3 type M2N3 (M = Zr, Hf, W and Re) are investigated.
• U2S3 type Re2N3 is unstable at ambient conditions.
• U2S3 type M2N3 (M = Zr, Hf, W) are difficult to be compressed.
• U2S3 type W2N3 is a potential candidate for hard materials.

The structural, elastic and electronic properties of four nitrides M2N3 (M = Zr, Hf, W and Re) with U2S3 structure are investigated by plane-wave pseudopotential density functional theory by the generalized gradient approximation in this paper. The calculated elastic constants show that the nitrides are mechanically stable at ambient conditions, except Re2N3. The calculated bulk modulus B and shear modulus G indicate that Zr2N3, Hf2N3 and W2N3 are potential candidates for hard materials.

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