Shaoning Yao, Wei-Tsu Tseng, et al.
ADMETA 2011
All criticisms by Steinle-Neumann and Cohen of the correctness of our calculations of equilibrium structure and elastic constants under pressure from the Gibbs free energy are answered and the criticisms are rejected. The difference between the free energy and the internal energy as functions of structure is described to clarify the use of the free energy. The meaning of elastic constants in a system under pressure is discussed in order to derive the basic quadratic expansion of the free energy in the strains. The coefficients in the expansion are the elastic constants under pressure and are in agreement with well-known work. We give reasons why calculations based on the Gibbs free energy are simpler and more accurate than the usual calculations based on minima of the energy at constant volume.
Shaoning Yao, Wei-Tsu Tseng, et al.
ADMETA 2011
Surendra B. Anantharaman, Joachim Kohlbrecher, et al.
MRS Fall Meeting 2020
Julian J. Hsieh
Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films
T. Schneider, E. Stoll
Physical Review B