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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| Published in | Scripta materialia Vol. 158; no. C; pp. 34 - 37 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
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United States
Elsevier Ltd
01.01.2019
Elsevier |
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| Online Access | Get full text |
| ISSN | 1359-6462 1872-8456 |
| DOI | 10.1016/j.scriptamat.2018.08.027 |
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| Abstract | 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.
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| AbstractList | 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.
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| Author | Li, Qing-Jie Ma, Evan Rothchild, Eric |
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| SubjectTerms | Computational materials science Debye model Elasticity Metals Phonon properties |
| Title | On the validity of using the Debye model to quantitatively correlate the shear modulus with vibrational properties in cubic metals |
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