The Anomalous Thermal Expansion of Chromium

White, G. K.

doi:10.1071/ph610359

Cited by 20 publications

(2 citation statements)

References 13 publications

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“…The semiempirical approximations themselves can also introduce errors, as they do for Cr, for example. We cannot expect any of the investigated approximations to yield meaningful results for this material, as it displays a magnetic phase transformation around room temperature [55]. Such phenomena are not included in any of the equations, which purely relate thermal expansion to vibrational or bonding types of interactions.…”

Section: Elementwise Deviationsmentioning

confidence: 99%

Ab initiobased thermal property predictions at a low cost: An error analysis

et al. 2014

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Ab initio calculations often do not straightforwardly yield the thermal properties of a material yet. It requires considerable computational efforts, for example, to predict the volumetric thermal expansion coefficient α V or the melting temperature T m from first principles. An alternative is to use semiempirical approaches. They relate the experimental values to first-principles predictors via fits or approximative models. Before applying such methods, however, it is of paramount importance to be aware of the expected errors. We therefore quantify these errors at the density-functional theory level using the Perdew-Burke-Ernzerhof functional for several semiempirical approximations of α V and T m , and compare them to the errors from fully ab initio methods, which are computationally more intensive. We base our conclusions on a benchmark set of 71 ground-state elemental crystals. For the thermal expansion coefficient, it appears that simple quasiharmonic theory, in combination with different approximations to the Grüneisen parameter, provides a similar overall accuracy as exhaustive firstprinciples phonon calculations. For the melting temperature, expensive ab initio molecular-dynamics simulations still outperform semiempirical methods.

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Section: Elementwise Deviationsmentioning

confidence: 99%

Ab initiobased thermal property predictions at a low cost: An error analysis

et al. 2014

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“…The elements vanadium and chromium are known to exhibit anomalies in their magnetic (2, 3)» thermal (4,5,6) and transport properties (7> 8, 9)« In addition, the anomalies in chromium have been shown by neutron diffraction (10) to be associated with a magnetic phase transformation from a non magnetic state to an antiferromagnetic state. Several inves tigators (11,12) have indicated that the ordering temperature is extremely sensitive to the presence of small alloying con centrations of other transition metals.…”

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confidence: 99%