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Interface Pinning (IP)

A versatile method for computing the solid-liquid Gibbs free-energy differences and constructing phase diagrams.

First papers on the IP method:

Direct calculation of the solid-liquid Gibbs free energy difference in a single equilibrium simulation
Ulf R. Pedersen
[J. Chem. Phys. 139, 104102 (2013)] [PDF] CC BY 3.0

Computing Gibbs free energy differences by interface pinning
Ulf R. Pedersen, Felix Hummel, Georg Kresse, Gerhard Kahl, Christoph Dellago
[Phys. Rev. B 88, 094101 (2013)] open access

Papers extending the method:

Extensions of the interfacial pinning method and application to hard core systems
Vikram Thapar and Fernando A. Escobedo
[J. Chem. Phys. 141, 124117 (2014)]

Computing the crystal growth rate by the interface pinning method
Ulf R. Pedersen, Felix Hummel and Christoph Dellago
[J. Chem. Phys. 142, 044104 (2015)] open access

Nucleus-size pinning for determination of nucleation free-energy barriers and nucleus geometry
Abhishek K. Sharma and Fernando A. Escobedo
[J. Chem. Phys. 148, 184104 (2018)]

Implementations

• The LAMMPS MD package: Documentation Example

• The VASP ab initio package: Documentation.

• The RUMD. Feel free to write me if you desire an example script.