Quantum methods in the development of new materials

Abstract

The analysis of quantum methods for supercomputer simulations “ab initio”, quantum Monte-Carlo (QMC), Density Functional Theory (DFT) and semiempirical approaches like Tomas-Fermi at finite temperatures (TFFT) for gas, plasma and solid phases equilibrium thermodynamics and transport properties are presented. Thermodynamic potentials, entropy, specific enthalpy and their derivatives, specific heat capacity, velocity of sound, shock wave entropy behavior, diffusion, thermal and electrical conductivity, dielectric functions of the new materials for Atomic Energy Industry are analysed. The results are presented in the developed Data Base of Atomic Materials. Equation of state for aluminium melting, temperature dependence of Al thermal conductivity, the thermal pressure of the electrons for tungsten and Al dielectric function are obtained on the basis of experiment and simulation and compared with other works. Al shock adiabats, Al temperature – density and Al sound velocity are analysed by using QMD and MPTEOS simulations. Porous W pressure – mass velocity is investigated using experiments and simulations by QMD.