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Studying the stability of Zr-Cu nanoclusters using molecular dynamics

Grant number: 15/12986-3
Support type:Scholarships in Brazil - Scientific Initiation
Effective date (Start): September 01, 2015
Effective date (End): August 31, 2016
Field of knowledge:Engineering - Materials and Metallurgical Engineering
Principal Investigator:Marcelo Falcão de Oliveira
Grantee:Ana Luisa Lima Pereira
Home Institution: Escola de Engenharia de São Carlos (EESC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

Metallic glasses are showing a growing demand and interest, once they have very important general properties of a technological standpoint and manufacturing. However, there are still challenges to produce those materials, since few and specific alloys are capable of forming glassy materials, the cooling rate is normally high and there is still difficulty in reproducing objects with considerable sizes. Thus, the study of the stability of amorphous structures in glassy alloys and the analysis of the cooling rate necessary to keep them is required. In this project, the study is aimed at the stability of the alloy Cu-Zr, whose formation of amorphous structures are already known, and is done by classical molecular dynamics. Although it is not a completely accurate method, by simulations you can view physical phenomena on time scales not discernible to the human eye and still generate results that enable the study of the properties of the materials. About the simulations will be used LAMMPS program. Simulations will be made by placing the amorphous structures to be studied in a supercooled liquid of the same composition or not, generating results and thermodynamic position of atoms that enable the study of the stability at the amorphous structures.