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I am doing non-equilibrium molecular dynamics to see the phase transition of single crystal metals in extreme condition (shock compression). I am using NVE to conserve total energy, every thing going fine and I am seeing a kink in P-T curve at the transition point and getting discontinuity in density-T profile, but I am interested to know how can I explain such phenomenon by radial distribution function (RDF). Most of the authors prefer to explain with the help of RDF variation, can you give me a idea or a good reference ,where I get the relation between this two?

Any discussion will be a great help.

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Hi Vishnu. Welcome to Physics.SE. Your name is provided by your user card. So, please try not to add user signatures on your posts ;-) – Waffle's Crazy Peanut Mar 5 '13 at 14:35
@Vishnu The RDF peaks/troughs and their distance from each other tells one about the "orderliness" of the state or in other words if it is a solid liquid or gas. I wish I remembered specifics right now!!!! MD Was a previous life for me. J M Haile and Allen and Tildesley are nice books if you haven't got your hands on them yet. Particularly Haile has a fantastic appendix! – drN Mar 5 '13 at 16:17

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