Computing Melting Point by Free Eneregy Method

Seunghwa Ryu and Wei Cai

This tutorial describes how to compute melting points from free energy methods. We provide the MD++ script files and describe how to use them in detail. The theoretical background is published in

Comparison of Thermal Properties Predicted by Interatomic Potential Models, Modelling and Simulation in Materials Science and Engineering, 16, 085005 (2008). (PDF).

Download files

First, you need to install MD++ on your computer by following the instructions on [MD++_Manuals | MD++ Manuals].

Second, copy files melting_cubic.tcl and melting_noncubic.tcl to your input file directory of MD++. You can do so by

 mkdir -p ~/Codes/MD++/scripts/work/melting
 cd ~/Codes/MD++/scripts/work/melting
 wget http://micro.stanford.edu/mediawiki-1.11.0/images/Melting_cubic.tcl.txt -O melting_cubic.tcl
 mkdir -p ~/Codes/MD++/scripts/work/melting