Elastocaloric response of PbTiO3 predicted from a first-principles effective Hamiltonian
arXiv:1404.5459 · doi:10.7566/JPSJ.84.024716
Abstract
A first-principles based effective Hamiltonian is used within a molecular dynamics simulation to study the elastocaloric effect in PbTiO3. It is found that the transition temperature is a linear function of uniaxial tensile stress. Negative temperature change is calculated, when the uniaxial tensile stress is switched off, as a function of initial temperature Delta-T(T_initial). It is predicted that the formation of domain structures under uniaxial tensile stress degrades the effectiveness of the elastocaloric effect.
6 pages, 7 figures, published in JPSJ