The effect of pressure on the elastic constants of Cu, Ag and Au: a molecular dynamics study

Abstract

This paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical calculations and experimental data.

Geometry Optimization Calculations for the Elasticity of Gold at High Pressure

“…In addition, diamonds symbols stand for Matsuis data [2], and triangles belong to Yokoo et al calculations [27]. As it is obvious from Figure 1, our present results on the P-V diagram of Au are very close to molecular dynamics data in [5] and cover both the Matsuis findings and Yokoo's data in which Yokoo and his coworkers calculations also subsumed the electronic-free energy contribution. As a result, our data strongly supports previous findings on the EOS of Au and show significant similarities on the P-V curve.…”

“…Figure 1 shows P-V diagram of Au. In Figure 1 the circle symbols represent our present calculation data where squares show the molecular dynamics results of Ç iftci et al [5]. In addition, diamonds symbols stand for Matsuis data [2], and triangles belong to Yokoo et al calculations [27].…”

“…Also, estimated pressure differences between proposed EOSs often reach more than 10% with respect to experiments [2]. Therefore, to overcome the experimental limitations, computational researches on the high pressure characteristics of Au are particularly critical for ongoing academic studies and still current research topics [3][4][5][6].…”

A molecular dynamics study on iridium

“…Recently, this potential function has been used by us for predicting several physical properties of some transitional metals [27][28][29]. The present form of the potential makes it more flexible owing to the constants, m and n in the multiplier forms.…”

Lattice Dynamics and Lattice Mechanical Properties of Gold and Silver Using Parameter Free Pseudopotential

“…We have adopted dynamic approach and calculated dynamical elastic constants C11, C12, C44 and bulk modulus B and compared with experimental results [21][22][23] and available theoretical results [26][27][28][29][30]. 1.357 [26], 1.718 [27], 1.098 [28], 1.4045 [30] The computed results have a good agreement with experimental results for Au, the maximum deviation for dynamical elastic constants is 25 % in C12. For Ag, the results vary by 7.3 % for C11 but values of C12 and C44 are not matching well with experimental values.…”