First-principles calculations of a high-pressure synthesized compound PtC

Abstract

First-principles density-functional method is used to study the recently high-pressure synthesized compound PtC. It is confirmed by our calculations that the platinum carbide has a zinc-blende ground-state phase at zero pressure and the rock-salt structure is a high-pressure phase. The theoretical transition pressure from zinc-blende to rock-salt is determined to be 52GPa. Furthermore, our calculation shows the possibility that the experimentally synthesized PtC by Ono et al. under high pressure condition might undergo a transition from rock-salt structure to zinc-blende after the pressure quench to ambient condition. PACS number(s): 62.50. +p, 71.20. Ps, 81.05. Zx

Trends in stability, elastic and electronic properties of cubic Rh, Ir, Pd and Pt carbides depending on carbon content: MC versus M4C from first-principles calculations

“…An important problem is the effect of carbon nonstoichiometry on the stability and properties of the others possible polymorphs of platinum metals carbides, which are now predicted [10][11][12][13][14][15][16][17][18], as well as the studying of other possible compositions (M/C ratios)-in comparison with examined in the present work. In the last case the so-called semi-carbides with stoichiometry M 2 C are especially interesting, as related semicarbides have been often found in the systems M-C, where M are d metals of IV-VII sub-groups, see [4][5][6]44].…”

“…Alongside the nitrides mentioned above, a series of investigations of noble metal carbides also has been carried out [9][10][11][12][13][14][15][16][17][18][19][20][21]. The most extensively examining material among them is platinum carbide (PtC), which was successfully synthesized at high pressure and high temperature by the laser-heated diamond anvil cell technique [9].…”

“…It has a rock-salt (B1) structure, with a high bulk modulus B $301715 GPa. Electronic, thermodynamic and elastic properties of some possible polymorphs of PtC (rock-salt (B1), zinc-blende (B3), wurtzite (B4), nickel-arsenide (B8) and PbO (B10) structures) are discussed [10][11][12][13][14][15][16][17][18]. Besides, some experimental data are available for Pd x C 1 À x granular films and nanostructures [19,20], and theoretical simulations were performed for PdC [12,18] and IrC [15,21].…”

Low compressible noble metal carbides with rocksalt structure: Ab initio total energy calculations of the elastic stability

“…Recently, Li et al [25] have given a first-principles calculation of PtC. They preferred PtC crytallized in zinc-blende (ZB) structure since their results showed that the RS-PtC is mechanically unstable.…”

Debye temperature, thermal expansion, and heat capacity of TcC up to 100GPa

“…Fan et al [2] suggested that among OsC, IrC, PtC with the rocksalt (NaCl) structure only PtC is elastically stable. Li et al [3] and Peng et al [4] predicted that the zincblende (ZnS) structure is more stable phase for PtC. It is known that due to the large mass difference between Pt and C, the only X-ray diffraction analysis is not sufficient to distinguish ZnS and NaCl structures from each other.…”