Theoretical study of ground state and high-pressure phase of platinum carbide

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].…”

First-principles investigations of elastic stability and electronic structure of cubic platinum carbide under pressure

“…11 Platinum carbide (PtC) is an especially interesting compound among the noble metal carbides, as it has some remarkable properties, such as high hardness, high melting point, resistance to chemical attack, and oxidation; catalytic properties; and excellent thermal conductivity, and it has attracted much attention in recent years. [12][13][14][15][16] With regards to platinum powder, it is often used as the laser energy absorbent and internal pressure calibrant in diamond anvil cell (DAC) experiments and is considered to be an inert material, because it is known that platinum does not react with the carbon that forms the diamond anvils. Thus, it is a surprise that the PtC was successfully synthesized under high-pressure and high-temperature and also characterized recently by Ono et al 17 In their report, the new PtC has a cubic symmetry and a rock-salt type structure by analyzing the synchrotron x-ray diffraction pattern.…”

Full potential calculation of structural, elastic properties and high-pressure phase of binary noble metal carbide: ruthenium carbide

“…While the structural and electronic properties of earlier synthesized PtN and PtC have been extensively studied in recent theoretical and experimental works [9][10][11][12][13][14][15][16][23][24][25][26][27][28][29][30][31][32][33][34][35], very little attention has been paid to the RuC system. Recently, Fan gave a first-principles calculation of RuC with a rock-salt structure [36].…”