Structural Phase Stability and High-Pressure Phase Transitions

Abstract

Abstract In this chapter, we address the subject of structural phase stability in both nontransition and transition metals, including as a fundamental test of prototype quantum-based interatomic potentials, calculation of the ground-state crystal structure amongst various competing alternate structures. In this process, we also discuss: (i) the basic separation of cohesion and structure in generalized pseudopotential theory (GPT); (ii) total-energy variations along important deformation paths connecting different higher-energy structures, including the Bain path linking the bcc and fcc structures; and (iii) structural phase stability in metals across the Periodic Table; and (iv) the prediction of pressure-induced solid-solid phase transitions, including a number of noteworthy GPT and model-GPT predictions that were subsequently confirmed by experiment.