First Principles Analysis of Mechanical Properties of Zr1-xNbxC Carbides
ZrC and NbC,as common second phase strengthening particles in structural materials,have the characteristics of high hardness,high melting point and high specific modulus.In addition,they also have the same cell structure.In this paper,crystal cell model of Zr1-xNbxC(x=0,0.25,0.5,0.75,1)were constructed and the physical and chemical properties were analyzed using the first principle calculation method based on density functional theory,and theoretically proving that this type of carbide has good me-chanical stability.The mechanical properties such as bulk modulus,shear modulus,and Poisson's ratio were obtained through the cal-culation of elastic constants.The calculation results showed that this type of carbide is a brittle phase,among which Zr0.25Nb0.75C has the highest shear and tensile resistance,as well as the highest strain energy and hardness.NbC exhibits the highest plasticity and melting point.
First Principlescarbidesmechanical stabilitymechanical property
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