Potentials

Asap supports a number of potentials (Calculators), the most important being the Effective Medium Theory (Effective Medium Theory (EMT)). For each simulation, a potential must be chosen to describe the atomic interactions. Below the potentials are briefly described.

Effective Medium Theory (EMT)

The Effective Medium Theory (EMT) potential is the main potential in Asap. It describes the late transition metals Ni, Cu, Pd, Ag, Pt and Au that all crystallize in the FCC structure. It also describes their alloys. Experimental support is available for Mg, Zr and Ru.

A special version exists which has been optimized for Monte Carlo simulations.

The Molybdenum potential

The The Molybdenum potential (MoPotential) potential describes the BCC metal Molybdenum (Mo). The potential is mainly made to describe dislocations in Mo.

The Molybdenum potential is currently not available in Asap version 3. It can quickly be restored if anybody want to use it.

The Lennard-Jones potential

The good old The Lennard-Jones potential potential is available from Asap version 2.17.7. Although faster than EMT, it gives a much less accurate description of the atomic interactions.

The Brenner potential

The The Brenner potential potential for Carbon, hydrocarbons, Silicon and Germanium.

OpenKIM models

Models published by the OpenKIM.org project are supported by Asap. This currently means that approximately 150 OpenKIM models can be run by Asap. Parallel simulations are supported.

For more information, see the page on OpenKIM support.