Workflow Tools

I'm currently evaluating workflow tools to automate computational materials science simulations

heating up a simulation box

To avoid the so-called hysteresis phenomenon, a low heating rate of 9x10^9 K s-1.

melting point

• Microsoft PowerPoint - Class9 (berkeley.edu)

• Microsoft PowerPoint - Class10 (berkeley.edu)

• paperMD3.pdf (berkeley.edu)

• Addressing the discrepancy of finding the equilibrium melting point of silicon using molecular dynamics simulations (royalsocietypublishing.org)

  • Direct methods = one phase, hysteresis, void-nucleated, and solid-liquid coexistence

  • Gibbs free energy methods

    • thermodynamic integration method

    • Single-occupancy cell

    • Frenkel and Ladd's Einstein crystal

    • pseudo-critical path

phase diagram

Free Energy Calculation in MD simulation

AlchemistryWiki

FreeE.pdf (utdallas.edu)