The investigation of solid–solid phase transformation at CuAlNi alloy using molecular dynamics simulation

• The DO3 type super lattice structure is the most stable structure for our MD study.
• Transformation exhibits a diffusionless behaviour which is a typical character observed experimentally for thermoelastic phase transformations.
• The number of 1551 bonded pairs increases very much at the temperatures close to the melting point.

In this study the thermodynamic and structural properties of a CuAlNi model alloy (3A) system were investigated using a molecular dynamics (MD) simulation method. The interactions between atoms were modelled by the Sutton-Chen embedded atom method (SCEAM) based on many-body interactions. It was observed that at the end of thermal process the thermo-elastic phase transformation occurred in the model alloy system. In order to analyse the structures obtained from MD simulation, techniques such as thermodynamic parameters and radial distribution function (RDF) were used. The local atomic order in the model alloy was analysed using Honeycutt–Andersen (HA) method.