On the validity of using the Debye model to quantitatively correlate the shear modulus with vibrational properties in cubic metals

The relationship between the shear modulus and the flexibility volume has been examined using molecular dynamics simulations in fifteen cubic metallic elements over a range of temperatures. We have observed a universal correlation, and identified the applicability range in which this correlation is...

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Bibliographic Details
Published inScripta materialia Vol. 158; no. C; pp. 34 - 37
Main Authors Rothchild, Eric, Li, Qing-Jie, Ma, Evan
Format Journal Article
LanguageEnglish
Published United States Elsevier Ltd 01.01.2019
Elsevier
Subjects
Computational materials science
Debye model
Elasticity
Metals
Phonon properties
Elasticity
Debye model
Phonon properties
Metals
Computational materials science
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Summary:The relationship between the shear modulus and the flexibility volume has been examined using molecular dynamics simulations in fifteen cubic metallic elements over a range of temperatures. We have observed a universal correlation, and identified the applicability range in which this correlation is quantitatively consistent with the prediction based on the Debye model. Deviation is observed for high modulus metals, and its origin is discussed in terms of the Debye assumptions regarding the vibrational mean squared displacement and the phonon density of states. [Display omitted]
Bibliography:USDOE
FG02-16ER46056
ISSN:1359-6462
1872-8456
DOI:10.1016/j.scriptamat.2018.08.027