The computational study of moisture effect on mechanical behavior of baghdadite matrix via molecular dynamics approach

Abstract

The Molecular Dynamics (MD) simulation is an appropriate method for the mechanical behavior description of atomic structures. In current computational work, we use this approach to describe the effect of the H2O molecule on the mechanical behavior of the Baghdadite matrix. For this purpose, some physical parameters such as temperature, total energy, ultimate strength, Young's modulus, and interaction energy were reported after t = 10 ns. The MD results show that the H2O molecules affect the atomic behavior of the pristine matrix (baghdadite matrix), and the mechanical properties of the structure were weakened in the presence of the aqueous environment. Numerically, the ultimate strength and Young's modulus of baghdadite matrix with/without H2O molecules converge to 110.56 MPa/137.96 MPa and 121.24 MPa/157.43 MPa, respectively. These calculated parameters show that the environment moisture importance in the mechanical behavior of baghdadite-based structures, which should be supposed to apply this atomic matrix such as bone treatment aims in clinical purposes.

Keywords

• Baghdadite
• Atomic matrix
• Moisture effect
• Mechanical behaviour
• Molecular dynamics
• Atomic deformation