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

Fan, Chen; Song-yan, Zeng; Zhan, Zhaolin; Liu, Riping; Wang, Wenkui; Zhang, Ping; Yao, Yanjuan

doi:10.1063/1.2335571

Cited by 57 publications

(33 citation statements)

References 41 publications

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“…Based on these experimental facts, theoretical calculations were performed to investigate electronic structures and elastic properties because these material are expected to be hard materials. [6][7][8][9][10][11][12] In this study, we focus on nitride compounds and their magnetic properties, which is different from the above works. It is well known that nitrides prefer ferromagnetic ͑FM͒ states.…”

Section: Introductionmentioning

confidence: 99%

Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

et al. 2007

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Encouraged by recent experimental facts of synthesizing materials which do not exist in nature, we introduce a type of ferromagnets, CaN and SrN, which have been proposed by first-principles calculations. These are half-metallic ferromagnets and they have magnetic moments of 1 B per chemical formula unit. Out of typical structures of binary compounds we have calculated, the rocksalt structure is the most stable form for both CaN and SrN. The majority of the magnetic moment of these compounds originates from the nitrogen sites since the p states of nitrogen are spin polarized. The mechanism of the ferromagnetism is discussed. Their formation energies have been calculated and the results show that it should be feasible to synthesize these materials. The structural stability of CaN has been confirmed by performing first-principles molecular dynamics simulations. We propose a synthesis process for CaN using the high pressure and temperature environment.

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Section: Introductionmentioning

confidence: 99%

Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

et al. 2007

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“…For RuC-NaCl, our calculated results are consistent with the previous theoretical study. 7 By using the PAW method, the energy-volume diagram and the relative energies compared with RuC-zinc blende as a function of pressure were calculated (see Fig. 3).…”

Section: Rucmentioning

confidence: 99%

“…7 The study showed that RuC in NaCl structure is mechanically stable. In this article, OsC and RuC were studied theoretically by considering nine structures, i.e., hexagonal structures NiAs, WC, wurtzite, CoSn, TaN, and cubic structures zinc blende, FeSi, NaCl, CsCl.…”

Section: Introductionmentioning

confidence: 98%

“…6 It was found that OsC in WC structure is energetically more favorable than NaCl structure, but the mechanical stability of both structures was not examined. The study of Fan et al 7 indicated that OsC in NaCl structure is mechanically unstable. In 2007, Chen et al 8 reported that OsC in WC structure is mechanically unstable.…”

Section: Introductionmentioning

confidence: 98%

“…In recent years, theoretical studies have been performed for OsC. [6][7][8][9][10][11][12] In 2005, the compressibility of OsC in WC and NaCl structures was studied by using the ultrasoft pseudopotential (US-PP) method and generalized gradient approximation (GGA). 6 It was found that OsC in WC structure is energetically more favorable than NaCl structure, but the mechanical stability of both structures was not examined.…”

Section: Introductionmentioning

confidence: 99%

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Structural stability and phase transition in OsC and RuC

Zhao

Wang

2010

J Comput Chem

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The structural stability and phase transition of osmium and ruthenium carbides (OsC and RuC) were investigated by first principles. Nine structures were considered for each carbide. Zinc blende structure has the lowest energy among the considered structures at ambient conditions for both carbides. For OsC at elevated pressures, the most stable phase is zinc blende structure from 0 to 10 GPa, FeSi from 10 to 32 GPa. In these two structures, Os atom is fourfold coordinated. From 32 to 40 GPa, tungsten carbide (WC) and NiAs are energetically competitive with Os atom sixfold coordinated. NiAs becomes energetically the most stable structure above 40 GPa. For RuC, zinc blende structure is the most stable from 0 to 20 GPa. From 20 to 100 GPa, WC structure is the most stable.

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First‐principles study of structural, elastic, and electronic properties of M₂₃C₆ and MC carbides (M = Ru, Rh, Pd, Os, Ir, and Pt)

Medvedeva

Ivanovskiĭ

2013

Physica Status Solidi (b)

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Using first-principles calculations within the density functional theory we studied the electronic structure, elastic properties, and stability of M 23 C 6 carbides, where M are the platinum-metals: Ru, Rh, Pd, Os, Ir, or Pt. The lattice constants, elastic parameters, formation energies, and densities of states of M 23 C 6 were compared with those for mono-carbides MC. We demonstrated that these carbides have the positive formation energies and predicted the mechanically stable phases. We found that M 23 C 6 carbides are energetically more favorable than the corresponding MC carbides due to the stronger M-M interactions in M 23 C 6 .Mechanically stable and unstable M 23 C 6 and MC carbides.One of the central issues for the platinum-metal carbides concerns the interplay between their stoichiometry, structure, stability, and properties. For mono-carbides MC, the competing crystal structures such as rocksalt (B1), cesium chloride (B2), ZB (B3), wurtzite (B4), nickel-arsenide (B8), tungsten carbide (WC) were discussed [4]. Attempts were made to understand the influence of stoichiometry and the M/C ratio on the stability of these carbides. The carbon-rich phases (M/C < 1) such as M 2 C 3 and MC 2 (M ¼ Os, Ir) were simulated theoretically [17,18], but as far as we know, no experimental evidences for such phases are available now.The formation of metal-rich phases (M/C > 1) seems to be more realistic, since the majority of the known monocarbides of 3d-5d metals from Groups IVa-Va have a wide homogeneity range from MC to MC 0.50 owing to carbon vacancies, whereas metal-rich carbides, such as M 23 C 6 , M 7 C 3 , M 3 C 2 , M 2 C, or M 3 C may be formed in the related systems consisting of carbon and 3d metals from Groups VIa-VIIIa [2,19,20]. Recently, the properties of substoichiometric carbides M 4 C 3 , M 2 C, M 3 C, and M 4 C (M ¼ Rh, Ir, Pd, and Pt) were simulated in [13,18,21], where the model structures (Ir 4 Ge 3 , anti-CaF 2 , anti-ReO 3 ,

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

Cited by 57 publications

References 41 publications

Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

Structural stability and phase transition in OsC and RuC

First‐principles study of structural, elastic, and electronic properties of M₂₃C₆ and MC carbides (M = Ru, Rh, Pd, Os, Ir, and Pt)

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

Cited by 57 publications

References 41 publications

Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

Synthetic ferromagnetic nitrides: First-principles calculations of CaN and SrN

Structural stability and phase transition in OsC and RuC

First‐principles study of structural, elastic, and electronic properties of M23C6 and MC carbides (M = Ru, Rh, Pd, Os, Ir, and Pt)

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Product

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First‐principles study of structural, elastic, and electronic properties of M₂₃C₆ and MC carbides (M = Ru, Rh, Pd, Os, Ir, and Pt)