First Principles Of Tensile Mechanical Properties Of Zr?Fe,Cr?₂ Alloys

Recently,the first-principles calculations based on density functional theory?DFT?make remarkable progress.It is current method in scientific field and to condense mater,materials science,computer science,geophysics,chemistry and biology,and so on.Zirconium alloy is the key structural material of light water reactor,which has low thermal neutron absorption cross section,good mechanical properties,and good water corrosion resistance.Currently,Sn,Nb,Fe and Cr are the main added elements in zirconium alloys.The Zr?Fe,Cr?₂ second phase structure was formed by solid solution of Fe and Cr in?-Zr matrix.Although zirconium alloys have been widely studied in the world,the electronic structure and mechanical properties of Zr?Fe,Cr?₂ have not been calculated too much by VASP.In this paper,the Zr?Fe,Cr?₂ electronic structure and mechanical property were studied by using Vienna Ab-initio Simulation Pachage?VASP?in the scheme of the density functional theory?DFT?and generalized gradient approximation?GGA?on which the first-principles calculations method is based.The lattice constants of Zr?Fe,Cr?₂ were optimized to obtain the structure with the lowest energy.The tensile calculation of Zr?Fe,Cr?₂ structure in the directions of[1000]and[0001]shows that it has obvious mechanical anisotropy in the directions of[1000]and[0001].By observing the disorder of Zr?Fe,Cr?₂ tensile structure,it was found that the changes of the disorder of Zr?Fe,Cr?₂tensile supercell structure were significantly different in the direction of[1000]and[0001].Finally,the first-principle calculations are performed to study the effects of hydrogen doping atom on the mechanical properties of Zr?Fe,Cr?₂.The tensile strength of Zr(Fe_xCr_1-x)₂ will decreases with the hydrogen concentration.