BaTiO3--SrTiO3 composites: a microscopic study on paraelectric cubic inclusions

<p>This repository contains the simulation results for cubic SrTiO3 inclusions embedded in a BaTiO3 matrix using coarse-grained molecular dynamics package&nbsp;<a title="Feram" href="https://loto.sourceforge.net/feram/" target="_blank" rel="noopener">Feram</a>.</p> <p>These data can be visualized with scripts in the <a href="https://gitlab.ruhr-uni-bochum.de/icams-sfc/sto_inclusion" target="_blank" rel="noopener">RUB gitlab</a> repository and are supplementary for an associated publication.<br>The publication link will be provided after publishing.</p> <p>All files (1: data.avg, 2: *.dipoRavg, 3: *.hl) use the space-separated format.</p> <p>(1) data.avg columns:<br>T: temperature in Kelvin<br>Ex Ey Ez: external_E_field along x,y,z in V/Angstrom.<br>exx eyy ezz eyz ezx exy: strain tensor<br>ux uy uz: dipole displacements in Angstrom<br>uxux uyuy uzuz uyuz uzux uxuy: cross-terms of dipole displacements in Angstrom^2<br>dk: dipo_kinetic in eV/u.c.<br>lr: long_range in eV/u.c.<br>dEf: dipole_E_field in V/Angstrom<br>unhar: unharmonic in eV/u.c.<br>s_ho: homo_strain in eV/u.c.<br>c_ho: homo_coupling in eV/u.c.<br>s_inho: inho_strain in eV/u.c.<br>c_inho: inho_coupling in eV/u.c.<br>etot: total energy in eV/u.c.<br>HNP: H_Nose_Poincare in eV/u.c.<br>e2: e2<br>dkt: dipo_kinetic_true in eV/u.c.<br>ak: acuou_kinetic in eV/u.c.<br>sr: short_range in eV/u.c.<br>mod: inho_modulation in eV/u.c.<br>px py pz: px py pz<br>ppx ppy ppz ppyz ppzx ppxy: ppx ppy ppz ppyz ppzx ppxy<br>mx my mz: &lt;ux&gt;, &lt;uy&gt;, &lt;uz&gt; in Angstrom<br>amx amy amz: &lt;|ux|&gt;, &lt;|uy|&gt;, &lt;|uz|&gt; in Angstrom</p> <p>(2) *.dipoRavg columns:<br>x y z: coordinates<br>ux uy uz: dipole displacements in Angstrom</p> <p>(3) *.hl columns:<br>step: timestep<br>T: temperature in Kelvin<br>Ex Ey Ez: external_E_field in V/Angstrom&nbsp;<br>exx eyy ezz eyz ezx exy: strain tensor<br>ux uy uz: dipole displacements in Angstrom</p>