Ab initio calculations of elastic properties of Pt–Sc alloys

Razumovskiy, Vsevolod I.; Isaev, É. I.; Ruban, Andrei V.; Korzhavyi, Pavel A.

doi:10.1016/j.intermet.2008.04.016

Cited by 25 publications

(7 citation statements)

References 35 publications

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“…For platinum, comparing our LDA ECs with the calculations of Ref. [36] we found differences of ≈ 4% for C 11 , ≈ 3% for C 12 and ≈ 8% for C 44 ; while the comparison of our PBEsol ECs with the corrisponding PBEsol all-electrons calculation of Ref. [15] gives differences of ≈ 1% for C 11 , ≈ 5% for C 12 and C 44 .…”

Section: Applicationssupporting

confidence: 50%

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Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles

Malica,

Corso

2021

Preprint

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We calculate the temperature-dependent elastic constants of palladium, platinum, copper and gold within the quasi-harmonic approximation using a first-principles approach and evaluating numerically the second derivatives of the Helmholtz free-energy with respect to strain at the minimum of the freeenergy itself. We find an overall good agreement with the experimental data although the anomalies of palladium and platinum reported at room temperature are not reproduced. The contribution of electronic excitations is also investigated: we find that it is non-negligible for the C 44 elastic constants of palladium and platinum while it is irrelevant in the other cases. Its effect is not sufficient to explain the details of the anomalies found by experiments, not even when, in the case of platinum, we take into account the electron-phonon interaction. Lastly, the effect of the exchange and correlation functional is addressed and it is found that it is important at T = 0 K, while all functionals give similar temperature dependencies.

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Section: Applicationssupporting

confidence: 50%

“…[22] (room temperature a 0 , T = 0K extrapolation of ECs), d Ref. [36], e Ref. [15] (all electrons), f Reference [37] (room temperature results, most recent work)…”

Section: Computational Parametersmentioning

confidence: 99%

Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles

Malica,

Corso

2021

Preprint

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“…Despite other reports of elastic softening with increasing Sc concentration in wurtzite [15], direct comparisons with experimental data that do not independently access any of the stiffness constants can only be enabled by appropriate averaging of the elements of the stiffness tensor, C. The presence of texture in the polycrystalline wurtzite-structured (Al 1−x Sc x )N adds complexity to this analysis; however, it is reasonable to bound the elastic modulus between that of an isotropic medium of randomly oriented grains [43]- [45] and that of a fully c-axis oriented material that can be approximated as an orthotropic medium [46]. For the orthotropic bound, the indentation modulus M film is calculated as…”

Section: B First-principle Calculations Of Elastic Constants and Polycrystalline Averages For (Al 1−x Sc X )N Filmsmentioning

confidence: 99%

Characterization of Elastic Modulus Across the (Al_{1–<italic>x</italic>}Sc_{<italic>x</italic>})N System Using DFT and Substrate-Effect-Corrected Nanoindentation

Chen

Manna

et al. 2018

IEEE Trans. Ultrason., Ferroelect., Freq. Contr.

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Knowledge of accurate values of elastic modulus of (AlSc)N is required for design of piezoelectric resonators and related devices. Thin films of (AlSc)N across the entire composition space are deposited and characterized. Accuracy of modulus measurements is improved and quantified by removing the influence of substrate effects and by direct comparison of experimental results with density functional theory calculations. The 5%-30% Sc compositional range is of particular interest for piezoelectric applications and is covered at higher compositional resolution here than in previous work. The reduced elastic modulus is found to decrease by as much as 40% with increasing Sc concentration in the wurtzite phase according to both experimental and computational techniques, whereas Sc-rich rocksalt-structured films exhibit little variation in modulus with composition.

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“…As a result, DLM calculations for pure Cr in the paramagnetic state reduce to a nonmagnetic solution. 52,53 For each alloy, we have calculated the elastic properties at the zero-Kelvin theoretical (GGA) equilibrium lattice parameter, as well as at the room-temperature experimental TABLE I. Theoretical and experimental single-crystal elastic constants C ij (GPa), anisotropy constant A G (dimensionless), and bulk modulus B (GPa) for pure Cr.…”

Section: A Elastic Properties Of Cr-rich Alloysmentioning

confidence: 99%

“…8,52,53 The experimental and theoretical lattice parameters used in the calculations are shown in Fig. 1.…”

Section: A Elastic Properties Of Cr-rich Alloysmentioning

confidence: 99%

First-principles study of elastic properties of Cr- and Fe-rich Fe-Cr alloys

2011

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Elastic properties of substitutionally disordered Cr-and Fe-rich Fe-Cr alloys are derived from first-principles calculations using the exact muffin-tin orbitals method and the coherent potential approximation. A peculiarity in the concentration dependence of elastic constants in Fe-rich alloys is demonstrated and related to a change in the Fermi surface topology. Our calculations predict high values for the elastic constants of Cr-rich Fe-Cr alloys, but at the same time show that these alloys could be rather brittle according to the Pugh criterion (the ratio between shear and bulk moduli is calculated to be greater than 0.5).

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Ab initio calculations of elastic properties of Pt–Sc alloys

Cited by 25 publications

References 35 publications

Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles

Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles

Characterization of Elastic Modulus Across the (Al_{1–<italic>x</italic>}Sc_{<italic>x</italic>})N System Using DFT and Substrate-Effect-Corrected Nanoindentation

First-principles study of elastic properties of Cr- and Fe-rich Fe-Cr alloys

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Ab initio calculations of elastic properties of Pt–Sc alloys

Cited by 25 publications

References 35 publications

Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles

Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles

Characterization of Elastic Modulus Across the (Al1–<italic>x</italic>Sc<italic>x</italic>)N System Using DFT and Substrate-Effect-Corrected Nanoindentation

First-principles study of elastic properties of Cr- and Fe-rich Fe-Cr alloys

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Characterization of Elastic Modulus Across the (Al_{1–<italic>x</italic>}Sc_{<italic>x</italic>})N System Using DFT and Substrate-Effect-Corrected Nanoindentation