Molecular Dynamics Study Of Phase Transition And Mechanical Properties Of Single Crystal Zirconium

High performance cluster as a branch of computer science,for the purpose of solving complex scientific computation and numerical calculation problems,is a loosely coupled computing node with consisting of multiple servers.With the rapid development of science and technology and national economy,high performance calculation has gradually become a tool for scientific research and because of the high performance cluster developing rapidly,the simulation of zirconium metal has also improved to a new stage.The content of this paper is the phase transformation structure of single crystal metal zirconium under high temperature and high pressure,stress-strain relationship under uniaxial tensile loading,and elastic constants and thermodynamic parameters under different pressure.The paper applicate molecular dynamics to simulate different structures of single crystal zirconium samples.The F-S potential is proposed by Finnis and Sinclair about potential model of transition metals.By molecular dynamics simulation method(large-scale atomic/molecular massively parallel simulator),three kinds of single crystal metal zirconium samples were simulated.This paper studies the structure phase transformation of single crystal metal zirconium under high temperature and high pressure,research results show that the initial hexagonal close-packed structure(alpha phase)single crystal zirconium can transform into a special hexagonal structure(omega phase),phase transformation pressure of the single crystal is 0.2GPa;In the aspect of structure phase transformation under high temperature,the results showed that phase transformation temperature of single crystal metal zirconium from the hexagonal closepacked structure(alpha phase)to body-centered cubic structure(beta phase)is 1161 K.The sample begins to melt when the temperature is about 1569 K.The thermodynamic melting point obtained is 1569 K,which is in agreement with the experimental values.Then the paper studies the mechanical properties of single crystal zirconium under uniaxial tensile loading.We studies yield strength and energy on the different crystal orientation and different temperature.The results show that the yield strength is different on the different crystal orientation of tensile loading;With the increasing of temperature,the yield strength reduces,while the average atomic energy increases.Finally the elastic constants and thermodynamic properties of single crystal zirconium are calculated,calculation of elastic constants and thermodynamic parameters of single crystal zirconium is increased with the pressure increasing.The results compare with the theoretical values and experimental values.We studies single crystal zirconium structure phase transformation,melting point,yield strength,elastic constants and other thermodynamic properties by the molecular dynamics simulation.The results provide a favorable environment protection for our future research materials and application materials.