First-Principles Molecular Mechanics Calculations of the Lattice Constant and Bulk Modulus for Au-Cu Nano-Alloy

M. E. Jahelnabi, M. H. Eisa, R. A. Alobaid, H. S. Bush

Abstract: The unique mechanical properties of nanoparticles or Nano alloys allow for novel applications in wide fields. In this paper, we calculate the mechanical properties of nanoparticles. We performed atomistic simulations to study the structure and Elastic constants for Au-Cu Nano-Alloy. We used approaches to compute the bulk modulus and lattice constant, one based on a definition in terms of the lattice parameter derivative of the total energy and another in terms of the volume derivative of the pressure often used in simulations. Both give quantitatively similar results.

Keywords: Nano-alloy, lattice constant, bulk modulus, First principle calculation