Statistical Mechanics of Crystalline Solids

Catalog description

Covers first-principles methods to predict thermodynamic and kinetic properties of multi-component crystalline solids. Topics include: (i) a review of thermodynamics and statistical mechanics of crystalline solids; (ii) effective Hamiltonians for configurational and vibrational degrees of freedom with a focus on the Ising model, cluster expansions, harmonic and anharmonic lattice dynamical Hamiltonians; (iii) Monte Carlo methods, low temperature expansions, free energy integration methods; (iv) First-principles methods to calculate multi-component phase diagrams; (v) Order-disorder and structural phase transitions and (vi) Atomic diffusion, transition state theory, kinetic Monte Carlo simulations, Kubo-Green.