Electronic and mechanical properties of 5d transition metal mononitrides via first principles

Zhao, Erjun; Wu, Zhijian

doi:10.1016/j.jssc.2008.07.022

Cited by 96 publications

(79 citation statements)

References 66 publications

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“…1a), same as OsN. 28 OsC-FeSi (i.e., OsC in FeSi structure) is energetically more stable than OsC-WC, in agreement with the previous theoretical study. 8 OsC-WC is only slightly lower in energy than OsC-NiAs (by 0.02 eV in US-PP method, 0.03 eV in PAW method).…”

Section: Oscsupporting

confidence: 90%

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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Section: Oscsupporting

confidence: 90%

Structural stability and phase transition in OsC and RuC

Zhao

Wang

2010

J Comput Chem

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“…2a and b, it is obviously to see that the trends of the bond distance (except for TcP 3 and FeB 3 ) and cell volume, as valleys, decreases from HfB 3 to ReB 3 , and then increases. A similar trend was also observed in our previous work about 5d transitional metal mononitrides [37]. Fig.…”

Section: Trends Of Bonding Propertiessupporting

confidence: 91%

First-principles calculation of structural, thermodynamic and mechanical properties of 5d transitional metal triborides TMB3 (TM=Hf–Au)

Zhang

Bai

Zhao

et al. 2015

Computational Condensed Matter

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a b s t r a c tDue to their useful physical and chemical characteristics, transitional metal borides have attracted much attention. In this study, the structural, thermodynamical, mechanical, dynamical and electronic properties of 5d transitional metal triborides TMB 3 (TM ¼ HfeAu) are investigated by density functional theory. For each triboride, five structures are considered, i.e., m-AlB 2 (modified AlB 2 ), OsB 3 , FeB 3 , WB 3 and TcP 3 structures. The calculated lattice parameters are in good agreement with previously theoretical results. Thermodynamic stability of compounds is predicted and the formation enthalpy increases from TaB 3 to AuB 3 . The calculated phonon dispersion curves demonstrate that each TMB 3 in the most stable structure is dynamically stable. The calculated density of states shows that they are all metallic. Among the studied compounds, OsB 3 -ReB 3 (OsB 3 -ReB 3 represents ReB 3 in OsB 3 structure, the same hereinafter) has the largest shear modulus (261 GPa), bulk modulus (355 GPa) and Young modulus (630 GPa). WB 3 -WB 3 has the second largest shear modulus (257 GPa). This suggests that OsB 3 -ReB 3 and WB 3 -WB 3 might be potential ultra-incompressible and superhard materials.

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“…25,26 Similarly, the bulk modulus is predicted to be 280 GPa compared to an experimental value of 306 GPa. 27 Using a similar DFT approach, Zhao and Wu 28 predicted that the rock salt structure of HfN is the most thermodynamically stable. Consistently with the study of Zhao and Wu 28 we predict that HfN is metallic.…”

Section: Resultsmentioning

confidence: 99%

“…27 Using a similar DFT approach, Zhao and Wu 28 predicted that the rock salt structure of HfN is the most thermodynamically stable. Consistently with the study of Zhao and Wu 28 we predict that HfN is metallic.…”

Section: Resultsmentioning

confidence: 99%

Mechanisms of nonstoichiometry in HfN1−x

Ashley

Parfitt

Chroneos

et al. 2009

Journal of Applied Physics

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Density functional theory is used to calculate defect structures that can accommodate nonstoichiometry in hafnium nitride: HfN 1−x , 0Յ ϫ Յ0.25. It is predicted that a mechanism assuming simple distributions of nitrogen vacancies can accurately describe the variation in the experimentally observed lattice parameter with respect to the nitrogen nonstoichiometry. Although the lattice parameter changes are remarkably small across the whole nonstoichiometry range, the variations in the bulk modulus are much greater.

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Electronic and mechanical properties of 5d transition metal mononitrides via first principles

Cited by 96 publications

References 66 publications

Structural stability and phase transition in OsC and RuC

Structural stability and phase transition in OsC and RuC

First-principles calculation of structural, thermodynamic and mechanical properties of 5d transitional metal triborides TMB3 (TM=Hf–Au)

Mechanisms of nonstoichiometry in HfN1−x

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