|
|||||
|
|
Theoretical study of ground state and high-pressure phase of platinum carbide |
|
| Authors: | M Rabah D Rached R Khenata N Moulay |
| Institution: | a Faculté des Sciences de l’Ingénieur, Université Djillali Liabes de Sidi Bel-Abbès, de Sidi Bel-Abbès 22000, Algeria b Faculté des Sciences, Département de Physique , Université Djillali Liabes de Sidi Bel-Abbès, de Sidi Bel-Abbès 22000, Algeria c Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Centre Universitaire de Mascara, Mascara 29000, Algeria |
| Abstract: | We report local density-functional calculations using the full-potential linearized muffin-tin orbital method (FP-LMTO) for platinum carbide (PtC) in the, rock-salt (B1), zinc-blende (B3), wurtzite (B4), nickel-arsenide (B8) and PbO (B10) structures. The ground state properties such as the equilibrium lattice constant, elastic constants, the bulk modulus and its pressure derivative of PtC in these phases are determined and compared with available experimental and theoretical data.Our calculations show that the ground state phase of PtC to be zinc-blende (B3) structure at zero pressure and the nickel-arsenide (B8) structure is a high-pressure phase. The transition pressures at which this compound undergoes the structural phase transition from (B3) to (B8) and from (B3) to (B1) are found to be 34.25 and 51.28 GPa, respectively. The highest bulk modulus values in the nickel-arsenide (B8), zinc-blende (B3), rock-salt (B1) and PbO (B10) structures indicate that PtC is a hard material. |
| Keywords: | 71 15 Ap 71 20 Nr 71 15 Nc 74 62 Fj |
| 本文献已被 ScienceDirect 等数据库收录！ | |