Young’s Modulus Calculation of Some Metals Using Molecular Dynamics Method Based on the Morse Potential

Abstract

It has been investigated computationally Young's modulus of some metals: nickel, copper, silver, gold, and aluminum. The offset method can graphically determine Young's modulus property by determining the elastic region based on the straight line intersection formed at a 0.2% strain against the stress-strain curve. In this simulation work, Young’s modulus calculation was performed by using the LAMMPS molecular dynamics software. The interatomic potential used to represent the interactions among atoms of materials in this simulation is the Morse potential. The metals under-investigated in this work are nickel, copper, silver, gold, and aluminum, and we got the results are 209.2 GPa, 110.8 GPa, 83.8 GPa, 79.2 GPa, and 70.3 GPa, respectively. The Young's modulus of the materials was also computed as temperature variations from 300K to the melting point to determine the effect of temperature on Young's modulus, and it is tensile strength. From our work we can found that the higher the temperature, the lower Young's modulus value. In addition, it can be seen that nickel metal has good temperature resistance. This is evidenced by the change in the nickel-metal phase near its melting point.

Biopolymer-Based Film Preparation for Potential Smart Food Packaging Material Apllication

“…Material elasticity was also analyzed through stress (σ) and strain (ɛ) curves. The elastic modulus (Young's modulus) of a material can be determined from the stress and strain values using Equation 3or what is known as Hooke's Law [28] as follows:…”

Young Modulus, Maximum Real Stress and Elastic Deformation Limit of W and WSi from Statistical Moment Method

“…The melting temperature of defective transition metals up to 400 GPa also determined by SMM [31]. In studying nonlinear and elastic deformation of materials like metals and alloys,there still are many other theoretical methods such as Molecular Dynamics (MD) method for example in studying the temperature dependence of Young modulus for metals [32], Finite Element Method (FET) for example in simulating flow during deep drawing of carbon alloy steel [33], first principles calculation method (or ab initio method) for example in studying elastic moduli of Fe [34], Tight-Binding (TB) Hamiltonian method for example in studying elastic moduli and constants of HCP and BCC crystals [35], Functional Density Theory (DFT) for example in studying alloy FeC [36], Calculation of Phase Diagram (CALPHAD) method for example in studying calometric assessment of alloys CuSi and AlCuSi [37], Modified Embedded Atom Method (MEAM) for example in studying [38], etc. In this paper, we present formulas in our nonlinear and elastic deformation theory for numerical calculations and numerical results for the Young modulus, the maximum real stress and the elastic strain limit of W and WSi.…”