Two new tests: Linear Thermal Expansion and Stacking Energies for Cubic Crystals

14-Mar-2018

Two new test drivers for cubic crystals are now available on OpenKIM:

• The LinearThermalExpansionCoeffCubic test driver contributed by Mingjian Wen uses LAMMPS to compute the linear thermal expansion coefficient at a finite temperature under a given pressure for monoatomic cubic crystal structures (fcc, bcc, sc, diamond). For a full description of the computed property, see here. See for example these results for fcc Al. (Click here for the full list of results.)

• The StackingFaultFccCrystal contributed by Subrahmanyam Pattamatta uses LAMMPS to compute the following stacking energies for fcc crystals:

  • intrinstic stacking fault energies (see full description here);
  • extrinsic stacking fault energies (see full description here);
  • unstable stacking energy (see full description here);
  • unstable twinning energy (see full description here);
  • stacking energy as a function of fractional displacement along the <112> direction (see full description here);
  • gamma surface (see full description here).

  See for example these results for fcc Al. (Click here for the full list of results.)