کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1517109 | 1511602 | 2008 | 4 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Theoretical study of ground state and high-pressure phase of platinum carbide Theoretical study of ground state and high-pressure phase of platinum carbide](/preview/png/1517109.png)
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.
Journal: Journal of Physics and Chemistry of Solids - Volume 69, Issue 11, November 2008, Pages 2907–2910