Stability and structural properties of vacancy-ordered and -disordered ZrC<sub><i>x</i></sub>
Theresa Davey, Ken Suzuki, Hideo Miura, Ying Chen
Abstract
≤ 1) phase at low temperatures. The stability and structural properties of the vacancy-ordered and vacancy-disordered phases are investigated using first-principles calculations. The stability of the ordered superstructural phases is related to the driving force from the relative instability of certain vacancy configurations, which are preferred or avoided in ordered structures. The trend of the vacancy ordering and the underlying mechanisms of the relative instability are explained in terms of the geometry of the crystal structures and the electronic charge distribution and atomic bonding features.
Topics & Concepts
Vacancy defectMaterials scienceStability (learning theory)Structural stabilityCondensed matter physicsCrystallographyChemical physicsThermodynamicsChemistryPhysicsComputer scienceEngineeringMachine learningStructural engineeringNuclear Materials and PropertiesIntermetallics and Advanced Alloy PropertiesSemiconductor materials and interfaces