When studying the structural properties of highly entropic materials, the usual criteria for the choice of the time step, the stability of the energy and the pressure, are not always appropriate as they may lead to a time step which is an order of magnitude too large. Two different methods, the stress-strain and equilibrium fluctuation methods, are used to calculate the shear modulus and compared to illustrate this point.
關聯:
Modelling and Simulations in Materials Science and Engineering 7(3), pp.383-395
