The formation energy and interaction energy of point defects in ZrC
Xiaoma Tao, Hongmei Chen, Yulu Zhou, Qing Peng, Yifang Ouyang
Topics & Concepts
Atom (system on chip)Materials scienceVacancy defectCrystallographic defectBinding energyInterstitial defectInteraction energyImpurityDensity functional theoryAtomic physicsMolecular physicsCondensed matter physicsChemistryComputational chemistryPhysicsDopingMoleculeOptoelectronicsComputer scienceOrganic chemistryEmbedded systemNuclear Materials and PropertiesIntermetallics and Advanced Alloy PropertiesFusion materials and technologies