A DFT study on the crystal stability, mechanical, electronic and thermodynamic properties of Ir3Nb under high pressure and temperature
Baowen Wang, Kai Xiong, Zepeng Sun, Wei Li, Chengchen Jin, Shunmeng Zhang, Lei Guo, Yong Mao
Topics & Concepts
Debye modelThermal expansionMaterials scienceThermodynamicsPseudogapAnisotropyLattice constantDensity functional theoryBrittlenessBulk modulusCondensed matter physicsElastic modulusPoisson's ratioChemistryComputational chemistryComposite materialPhysicsPoisson distributionDiffractionStatisticsDopingOpticsOptoelectronicsCuprateMathematicsQuantum mechanicsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials ResearchIntermetallics and Advanced Alloy Properties