Elastic properties and phonon dispersions of rhenium in hexagonal-close-packed structure under pressure from first principles

Lv, Ming-Bang; Chen, Yan; Qi, Yuanyuan; Ji, Guang-Fu; Piao, Chang-Ge

doi:10.1016/j.physb.2011.12.024

Cited by 20 publications

(24 citation statements)

References 29 publications

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“…The differences with the present results may be due to the different parameterizations of the LDA used in the previous LDA calculations: the work in Ref. 36 40 (GGA-PBE) show the expected trend featuring larger lattice parameters and smaller elastic moduli, relative to the present LDA-CA results.…”

Section: A Structural and Elastic Properties Of Pure Rheniumcontrasting

confidence: 92%

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

et al. 2012

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Structural, energetic and elastic properties of hexagonal-close-packed rhenium-based transitionmetal alloys are computed by density-functional theory. The practical interest in these materials stems from the attractive combination of mechanical properties displayed by rhenium for structural applications requiring the combination of high melting temperature and low-temperature ductility. Single-crystal elastic constants, atomic volumes, axial c/a ratios, and dilute heats of solution for Re-X alloys are computed, considering all possible transition-metal solute species X. Calculated elastic constants are used to compute values of a commonly considered intrinsic-ductility parameter K/G, where K is the bulk modulus and G denotes the Voigt average of the shear modulus, as well as the anisotropies in the Young's modulus and shear modulus. The calculated properties show clear trends as a function of d-band filling, which can be rationalized through tight-binding theory. The results indicate that solutes to the left of rhenium in the periodic table show a tendency to increase the intrinsic ductility parameter, a trend that correlates with an increase of the c/a ratio towards the ideal value associated optimal close packing. The Young's modulus shows a trend towards increasing isotropy with alloying of solutes X to the left of Re, while the shear modulus shows the opposite trend but with an overall weaker dependence on solute additions.

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Section: A Structural and Elastic Properties Of Pure Rheniumcontrasting

confidence: 92%

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

et al. 2012

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“…If we set Φ = 0 (so σ zz = 0) in the calculation, it is equivalent to require that all the five stress components (except σ xz ) become negligible during the structural relaxation, which is the relaxation procedure used in the previous calculations of pure ideal shear stresses [28][29][30][31][32][33][34][35][36][37][38][41][42][43][44][45][46][47][48] that neglect the effects of the normal compressive pressure and geometry (indenter angles) of the indenter. Our test calculations for the lattice vectors of the equilibrium structure of Re, Re 3 N, Re 2 N, Re 2 C, Re 2 B and ReB 2 , their bulk moduli and Poisson's ratios are given in Table I, which agree well with the previous calculation results 19,[21][22][23][24]54,55 . The bulk moduli are obtained by fitting the energy-volume curves near the equilibrium structures to the Murnaghan equation, and the Poisson's ratios are evaluated from the calculated elastic constants.…”

Section: II Computation Methodssupporting

confidence: 85%

Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

et al. 2012

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“…Although ab initio calculations resulted in a broad range of bulk moduli (344–447 GPa, see Duffy et al 27. and references therein), different experiments are in reasonable agreement regarding K 300 (350–372 GPa) but highly diverse in reported values of K ′ (2.93–5.43, see refs 9,22,27,28). Moreover, Jeanloz et al 22.…”

Section: Discussionmentioning

confidence: 94%

“…Although the behaviour of rhenium at high pressure has been investigated extensively by experimental (shock wave, X-ray powder and radial diffraction in DACs, ultrasonic measurements) and theoretical methods, there is a lack of consistency on its ambient temperature EOS9222728. Although ab initio calculations resulted in a broad range of bulk moduli (344–447 GPa, see Duffy et al 27.…”

Section: Discussionmentioning

confidence: 99%

Implementation of micro-ball nanodiamond anvils for high-pressure studies above 6 Mbar

et al. 2012

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Since invention of the diamond anvil cell technique in the late 1950s for studying materials at extreme conditions, the maximum static pressure generated so far at room temperature was reported to be about 400 GPa. Here we show that use of micro-semi-balls made of nanodiamond as second-stage anvils in conventional diamond anvil cells drastically extends the achievable pressure range in static compression experiments to above 600 GPa. Micro-anvils (10–50 μm in diameter) of superhard nanodiamond (with a grain size below ∼50 nm) were synthesized in a large volume press using a newly developed technique. In our pilot experiments on rhenium and gold we have studied the equation of state of rhenium at pressures up to 640 GPa and demonstrated the feasibility and crucial necessity of the in situ ultra high-pressure measurements for accurate determination of material properties at extreme conditions.

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Elastic properties and phonon dispersions of rhenium in hexagonal-close-packed structure under pressure from first principles

Cited by 20 publications

References 29 publications

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

First-principles study of the structural and elastic properties of rhenium-based transition-metal alloys

Indentation strength of ultraincompressible rhenium boride, carbide, and nitride from first-principles calculations

Implementation of micro-ball nanodiamond anvils for high-pressure studies above 6 Mbar

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