From qualitative to quantitative description of the anomalous thermoelastic behavior of V, Nb, Ta, Pd and Pt

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Philipp KeuterJochen M Schneider

Abstract

To study the anomalous thermoelastic behavior of bcc V, Nb, Ta as well as fcc Pd and Pt a density functional theory (DFT) based model is used, which allows for the calculation of the elastic constant [Formula: see text] and [Formula: see text] as a function of temperature. Available experimental [Formula: see text] trends are correctly reproduced indicating that the electronic structure mechanisms enabling anomalous behavior are captured by the model. A DFT based correlative investigation between V, Nb, Ta, Pd and Pt with anomalous thermoelastic properties and Mo and Cu with ordinary behavior reveals a high density of states (DOS) at the Fermi level to be a necessary but not sufficient condition for an anomalous thermoelastic behavior. In addition, anomalous metals in contrast to ordinary metals reallocate electronic states in the vicinity of the Fermi level upon lattice distortion, causing an increase in bond strength as identified by crystal orbital Hamilton population (COHP) analysis. Hence, we have identified the combination of high DOS and electronic reallocation upon lattice distortion to be the physical origin for anomalous thermoelastic behavior in metals. The absence of an anomaly for [Formula: see text]-type distortio...Continue Reading

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Citations

Jul 18, 2021·Physical Review. E·Menahem Krief, Yinon Ashkenazy
Aug 24, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Cristiano Malica, Andrea Dal Corso

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