Novel Rhenium Nitrides

Friedrich, Alexandra; Winkler, Björn; Bayarjargal, Lkhamsuren; Morgenroth, Wolfgang; Juarez‐Arellano, Erick A.; Milman, Victor; Refson, Keith; Kunz, Martin; Chen, Kai

doi:10.1103/physrevlett.105.085504

Cited by 156 publications

(166 citation statements)

References 27 publications

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“…Since the synthesis of Re 3 N in 2010, 71 many experimental and computational studies have targeted the higher-nitrogen rhenium nitrides. 72 We predict a broad collection of nitrogenrich rhenium nitrides with compositions ReN, Re 3 N 4 , Re 3 N 5 , and ReN 2 that are all within 350 meV/atom above the hull and can be stabilized under Δμ N 2 up to +0.5 eV/N.…”

Section: Chemistry Of Materialsmentioning

confidence: 99%

Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

et al. 2017

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Compared to oxides, the nitrides are relatively unexplored, making them a promising chemical space for novel materials discovery. Of particular interest are nitrogen-rich nitrides, which often possess useful semiconducting properties for electronic and optoelectronic applications. However, such nitrogen-rich compounds are generally metastable, and the lack of a guiding theory for their synthesis has limited their exploration. Here, we review the remarkable metastability of observed nitrides, and examine the thermodynamics of how reactive nitrogen precursors can stabilize metastable nitrogen-rich compositions during materials synthesis. We map these thermodynamic strategies onto a predictive computational search, training a data-mined ionic substitution algorithm specifically for nitride discovery, which we combine with grand-canonical DFT-SCAN phase stability calculations to compute stabilizing nitrogen chemical potentials. We identify several new nitrogen-rich binary nitrides for experimental investigation, notably the transition metal nitrides Mn 3 N 4 , Cr 3 N 4 , V 3 N 4 , and Nb 3 N 5 , the main group nitride SbN, and the pernitrides FeN 2 , CrN 2 , and Cu 2 N 2 . By formulating rational thermodynamic routes to metastable compounds, we expand the search space for functional technological materials beyond equilibrium phases and compositions.

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Section: Chemistry Of Materialsmentioning

confidence: 99%

Thermodynamic Routes to Novel Metastable Nitrogen-Rich Nitrides

et al. 2017

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“…In contrast, interstitial bimetallic nitrides can be prepared in large amounts at ambient pressure, 3 having them (e.g. Ni 2 Mo 3 N, Co 3 Mo 3 N, and Fe 3 Mo 3 N) similar mechanical properties to many ultra-hard compounds. 4 In particular, their compressibility is smaller than that of cubic Si 3 N 4 and comparable to that of cubic BN.…”

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confidence: 99%

“…1 In particular, transition metal nitrides and carbides have attracted special attention. 2 These refractory materials have numerous industrial applications and a promising future, on top of being of great interest to the scientific community. Many incompressible nitrides have been recently discovered combining the application of high-pressure (HP) and hightemperature.…”

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confidence: 99%

Compressibility and structural stability of ultra-incompressible bimetallic interstitial carbides and nitrides

et al. 2012

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“…Rhenium diboride was believed to be intrinsically superhard [5], but its load invariant hardness is also less than 30 GPa because of electronic and structural instabilities of 5d electrons under finite shear strain [11]. Rhenium nitrides, recently synthesized by Friedrich et al [12] under high pressure and temperature, have found much interest because of their large bulk modulus of about 400 GPa, which is higher than that of ReB 2 of 334-371 GPa [5,13]. However, our recent first principles study showed that a combination of thermodynamic instability, relatively low shear moduli and strengths, and relatively soft polar Re-N bonds inherently limits their hardness [14].…”

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confidence: 99%