We calculate the temperature-dependent elastic constants (ECs) 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 free-energy 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) ECs 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.

Quasi-harmonic thermoelasticity of palladium, platinum, copper, and gold from first principles / Malica, Cristiano; Dal Corso, Andrea. - In: JOURNAL OF PHYSICS. CONDENSED MATTER. - ISSN 0953-8984. - 33:47(2021), pp. 1-8. [10.1088/1361-648X/ac2041]

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

Malica, Cristiano
;
Dal Corso, Andrea
2021

Abstract

We calculate the temperature-dependent elastic constants (ECs) 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 free-energy 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) ECs 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.
33
47
1
8
475901
10.1088/1361-648X/ac2041
https://arxiv.org/abs/2109.00459
Malica, Cristiano; Dal Corso, Andrea
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11767/128253
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