First-principles calculations to study the effect of pressure on the structural and elastic properties of ScTC(T = Ni,Os,Ru)
Yong Cao, Qinzhi Huang, Qingrui Lin, Yang Xu, Shenggang Zhou
Topics & Concepts
CASTEPDensity functional theoryCompressibilityAnisotropyElastic modulusHydrostatic pressureBulk modulusThermodynamicsMaterials scienceChemistryCondensed matter physicsComputational chemistryComposite materialPhysicsQuantum mechanicsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials ResearchInorganic Chemistry and Materials