Title:	Ab-initio and MD simulaiton of Gold-Mg doped nano wire for medical application
DNr:	SNIC 2019/3-127
Project Type:	SNIC Medium Compute
Principal Investigator:	Per Hansson <per.hansson@mek.lth.se>
Affiliation:	Lunds universitet
Duration:	2019-03-01 – 2020-03-01
Classification:	10304
Homepage:	http://www.mek.lth.se
Keywords:

Abstract

In this work, the mechanical propertis of a gold and magnesium (alloys) single-crystal nano-beam have been studied with molecular dynamics/CPMD and ab-initio calculations. The tensile test of the nano-beam will be done thorugh LAMMPS and the required potential for such simulation will be obtained through application of ab-initio calculation in VASP and ABINIT. Both elements are intended to be used for biomedical applications such as dental implants.