Anisotropic thermal expansion in flexible materials

作者：Romao Carl P

来源：PHYSICAL REVIEW B, 2017, 96(13): 134113.

DOI：10.1103/PhysRevB.96.134113

A definition of the Gruneisen parameters for anisotropic materials is derived based on the response of phonon frequencies to uniaxial stress perturbations. This Gruneisen model relates the thermal expansion in a given direction (alpha(ii)) to one element of the elastic compliance tensor, which corresponds to the Young's modulus in that direction (Y-ii). The model is tested through ab initio prediction of thermal expansion in zinc, graphite, and calcite using density functional perturbation theory, indicating that it could lead to increased accuracy for structurally complex systems. The direct dependence of alpha(ii) on Y-ii suggests that materials which are flexible along their principal axes but rigid in other directions will generally display both positive and negative thermal expansion.

• 出版日期2017-10-18