I am simulating CuZr Metallic glass and to simulate i am using the command lines mentioned below,
fix 1 all ave/time 100 1 100 c_myRDF file Cu46Zr54_melt.rdf mode vector
fix 2 all npt temp 300.0 2500.0 0.2 iso 0.0 0.0 0.2
fix 2 all npt temp 2500.0 2500.0 0.2 iso 0.0 0.0 0.2
fix 2 all npt temp 2500.0 300 0.2 iso 0.0 0.0 0.2
To check the melting i am using volume-temperature curve, and got MP around 1060 K, while reported is 1215 K from MD, 1207K from experiment and from CALPHAD it is 1198K all for B2 structure, what possibly the reason ?
I saw one of the old post in which steve mentioned the possible reason due to system size effect,PBC and nucleation for Mg-Al system, however i have tried it with bigger system size and the result is not appreciably changing, PBC and nucleation i think is ok because for one different system i.e.Cu62Zr38 results seems to be convincing.
Thanks in advance
Senior Research Fellow
Naval Materials Research Lab,DRDO