A new equation for period vectors of crystals under external stress and temperature in statistical physics: mechanical equilibrium condition and equation of state

Abstract

AbstractStarting with the rigorous derivation of the work done on the center cell by external forces, a new equation is derived for the period vectors (cell edge vectors) in crystals under external stress and temperature. Since the equation is based on the principles of statistical physics, it applies to both classical and quantum systems. The existing theory for crystals under external pressure is covered as a special case. The new equation turns out to be the mechanical equilibrium condition and the equation of state for crystals under external stress and temperature. It may be used to predict crystal structures and to study structural phase transitions and crystal expansions. For linear elastic crystals, it takes the microscopic and temperature-dependent form of the generalized Hooke’s law, and may therefore be used to calculate the corresponding elastic constants. It should be helpful in studying piezoelectric and piezomagnetic materials, as the period vectors change with external stress. It is also consistent and can be combined with the previously derived corresponding one for Newtonian dynamics.