Atomistic simulation of thermodynamic and mechanical properties of metals

Abstract

This paper reviews the atomistic simulation of thermodynamic and mechanical properties of prototype metals using first-principles density-functional methods. Electronic-structure techniques developed from linear muffin-tin orbital theory can yield accurate cold and electron-thermal contributions to the equation of state, pressure-induced structural phase transitions, phonons, elastic moduli, and ideal shear strength to ultrahigh pressures. Complementary interatomic-potentials methods developed from generalized pseudopotential theory can provide in addition the ion-thermal equation of state, high-pressure melting curve, and temperature–pressure phase diagram, as well as the atomic structure and energetics of point and extended defects including vacancies, grain boundaries, and dislocations. The latter represent essential atomistic input into the rigorous multiscale modeling of mechanical properties such as plastic flow. Applications to the metals magnesium, molybdenum, and tantalum are discussed.