A first-principles high-pressure study of Hf2PX (X=B, C, N)

Abstract New members of MAX family Hf 2 PX (X=B, C, N) were studied by first-principles calculations under pressure range of 0–100 GPa. Their structural, elastic and electronic properties were reported. The results show that they are energetically stable at zero pressure and mechanically stable under pressure range from 0 to 100 GPa. It reveals that Hf 2 PB>Hf 2 PC>Hf 2 PN for the structural parameters of a and V , and Hf 2 PB 2 PC 2 PN for the elastic properties of B , G , E and ν , indicating that Hf 2 PN has the best elastic properties and smallest structural parameters among the considered Hf 2 PX (X=B, C, N) compounds. Besides, the total and partial DOS shows that the peaks of X–2s states move to lower energy zone with the sequence of X: B→C→N. The present calculations may contribute preliminary results and a better understanding of Hf 2 PX for their applications under high pressure environments.