Article
Solid, liquid, and interfacial properties of TiAl alloys: Parameterization of a new modified embedded atom method model
Journal of Physics: Condensed Matter
(2018)
Abstract
New interatomic potentials for pure Ti and Al, and binary TiAl were developed utilizing the second nearest neighbour modified embedded-atom method (MEAM) formalism. The potentials were parameterized to reproduce multiple properties spanning bulk solids, solid surfaces, solid/liquid phase changes, and liquid interfacial properties. This was carried out using a newly developed optimization procedure that combined the simple minimization of a fitness function with a genetic algorithm to efficiently span the parameter space. The resulting MEAM potentials gave good agreement with experimental and DFT solid and liquid properties, and reproduced the melting points for Ti, Al, and TiAl. However, the surface tensions from the model consistently underestimated experimental values. Liquid TiAl's surface was found to be mostly covered with Al atoms, showing that Al has a significant propensity for the liquid/air interface.
Keywords
- Ti,
- Al,
- MEAM potential,
- DFT
Disciplines
Publication Date
January 22, 2018
DOI
https://doi.org/10.1088/1361-648X/aaa52c
Citation Information
Shoutian Sun, B. R. Ramachandran and Collin D Wick. "Solid, liquid, and interfacial properties of TiAl alloys: Parameterization of a new modified embedded atom method model" Journal of Physics: Condensed Matter Vol. 30 Iss. 7 (2018) p. 075002 Available at: http://works.bepress.com/ramu-ramachandran/7/