Investigation of the effect of pressure on thermodynamic properties and thermoelastic phase transformation of CuAlNi alloys: A molecular dynamics study

• Published in: Current applied physics 2012, 12(1), , pp.98-104
• Main Authors: Tatar, Cengiz, Kazanc, Sefa
• Format: Article
• Language: English
• Subjects: Alloys; Computer simulation; Elastic energy; Embedded atom method; energy; enthalpy; Entropy; Gibbs free energy; Martensitic transformations; Mathematical models; Molecular dynamic; molecular dynamics; phase transition; Radial distribution; temperature; Ternary alloys; Thermodynamic properties; Thermoelastic phase transformation; 물리학
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2011.04.050

Thermoelastic phase transformations and thermodynamic properties of CuAlNi alloys at 0, 1, 2 and 3 GPa pressures were investigated by using MD simulation in this study. The interactions between atoms were modelled by Sutton–Chen type of embedded atom method (SCEAM) that is based on many-body interaction. It was observed that thermoelastic phase transformation in the ternary alloy system occurred at the end of thermal process. Radial distribution function (RDF) was used in order to analysis the structures obtained from MD simulation using the simulation techniques’ thermodynamic parameters. The transformation temperatures, enthalpy and entropy of the ternary alloy system have been observed to be changing with the applied pressure. In addition, it was found that the elastic energy has been decreased about 22% by applied pressure whereas Gibbs free energy has been increased about 60% by applied pressure. The values of the thermodynamical parameters obtained in this study were observed to be in close agreement with the experimental study. ► Our submitted manuscript in this area is one of the rare studies in this category and it should be sufficient even with percent format for publication in this journal. ► We are also satisfied with it we also applied pressure to the ternary alloys system and with applying pressure the physical parameters of the ternary alloys investigated. ► In addition we compared the phase transformations and the changes in real alloy samples compared with the same proportions of experimental work. Our results agreement with the results of experimental studies of this kind observed.