Molecular Dynamics Simulation Of Tensile Mechanical Properties And Defect Behavior Of Metal-single Crystal

The inner condition of the substance is exactly studied by Computer Simulation. Theapplication of computer simulation in material science becomes more widely, which resultsin the development of a new branch of research method in material science-calculationmaterial science. The superiority of simulation technology is that it can not only makebetter understanding of interior character and microscopic mechanical properties bycomputer simulation of all kinds of experiment process, but also predict the properties ofmaterials before the preparation of the new materials. Computer simulation provides strongtheorial direction for newly structural material design. Molecular dynamics is one of themost important computer simulation methods, which reveals the deformation and internalmechanism of microcosmic structure through the simulation of atom movement.Molecular Dynamics was carried out on the tensile mechanical properties ofmetal-single crystal cooper and nickel in this word, and the effect of the vacancies in singlecrystal of metal nickel was researched. The stress-strain curves were calculated and theatomic chart of the intact metal-single crystal nickel and metal-single crystal nickel ofinclusive vacancy were made out. The Embedded Atom Method was adopted in computersimulation to analyze different factor, such as strain rate, temperature, cross proportion andthe different vacancy concentration, which how to affect yield strength, tensile strength anddeformation mechanism of metal-single crystal cooper and nickel.There in after, there are several important results. With the augment of the strain rate,the yield strength and tensile strength of metal-single crystal cooper and nickel will riseaccordingly, the temperature affect remarkably mechanical properties, with the increase oftemperature, the yield strength of metal-single crystal cooper descend obviously,furthermore, cross proportion also have similar rule. As strain increases, the holes evolveand eventually cause the break, the geometry character of high vacancy concentrationnickel is resulted from the connection of atomic vacancy and expanding of crystal celldefects.