- Conference date: 3–7 December 2012
- Location: Indian Institute of Technology, Bombay, Mumbai, India
In this work, the effect of site-selective substitution of Ti in Cu on the thermal stability of CuTi alloy has been investigated using classical molecular dynamics simulations with Embedded Atom Method potentials. For random substitution, the melting point decreases linearly with increase in Ti concentration. A non monotonous dependence is seen when Cu atoms at selective sites are replaced by Ti. For a particular doping concentration, the melting point shows a wide range of variation depending on the order of atomic arrangement and can be fine tuned by selecting the site of the substitution. The variations in melting point in different cases have been explained in terms of the peak height, width and position of their corresponding radial distribution functions.
- Molecular dynamics
- Particle distribution functions
- Thermal stability
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