2022
DOI: 10.48550/arxiv.2204.07608
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Ab initio calculations of third-order elastic coefficients

Abstract: Third-order elasticity (TOE) theory is predictive of strain-induced changes in second-order elastic coefficients (SOECs) and can model elastic wave propagation in stressed media. Although third-order elastic tensors have been determined based on first principles in previous studies, their current definition is based on an expansion of thermodynamic energy in terms of the Lagrangian strain near the natural, or zero pressure, reference state. This definition is inconvenient for predictions of SOECs under signifi… Show more

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