Supporting Data for paper entitled "The Effect of Solutes on the Thermal and Electrical Conductivity of Tungsten"

<p dir="ltr">This dataset contains the calculation data associated with the paper <b>The Effect of Solutes on the Thermal and Electrical Conductivity of Tungsten</b> by Maciej P. Polak, Rafi Ullah, Chen Shen, Jason R. Trelewicz, Dane Morgan, and Izabela Szlufarska.</p><p dir="ltr">The archive includes raw and derived files for:</p><p><br></p><ul><li>pure W reference calculations;</li><li>W-Re, W-Os, and W-Ta dilute alloy calculations;</li><li>VASP/Phonopy finite-displacement phonon calculations;</li><li>quasi-harmonic approximation (QHA) thermal-expansion calculations;</li><li>temperature-dependent Debye-temperature calculations;</li><li>SPR-KKR coherent-potential-approximation (CPA) calculations;</li><li>Kubo-Greenwood electrical conductivity/resistivity calculations.</li></ul><p><br></p><p dir="ltr">The system directories are:</p><ul><li><code>W</code>: pure tungsten.</li><li><code>WRe</code>: tungsten with rhenium solute.</li><li><code>WOs</code>: tungsten with osmium solute.</li><li><code>WTa</code>: tungsten with tantalum solute.</li></ul><p dir="ltr">Within each system directory, the main subdirectories are:</p><ul><li><code>QHA</code>: volume-dependent phonon/energy data and QHA summary outputs.</li><li><code>DEBYE</code>: temperature-specific phonon calculations used to fit Debye temperatures.</li><li><code>KKR</code>: SPR-KKR self-consistent-field and Kubo-Greenwood transport outputs.</li></ul><p dir="ltr">Temperature directories use four-digit Kelvin labels:<br><code>0000 -> 0 K</code></p><p dir="ltr"><code>0300 -> 300 K</code><br><code>1500 -> 1500 K</code></p><p><br></p><p><br></p><p dir="ltr">QHA volume directories are labeled by relative volume, <code>V/V0.</code></p><p dir="ltr">KKR alloy concentration directories are labeled by solute concentration in atomic percent, for example:</p><pre><code>WRe/KKR/1.00 -> W-1 at.% Re</code><p dir="ltr"><code>WRe/KKR/3.00 -> W-3 at.% Re</code><br><code>WRe/KKR/5.00 -> W-5 at.% Re</code></p></pre><p><br></p><p dir="ltr">QHA directories.

Each relative-volume directory contains VASP and Phonopy files such as:</p><ul><li><code>POSCAR</code>: structure for the volume point.</li><li><code>SPOSCAR</code>: Phonopy supercell structure.</li><li><code>INCAR</code>, <code>KPOINTS</code>: VASP input files.</li><li><code>P-POSCAR-*</code>: displaced-supercell VASP calculation directories.</li><li><code>OUTCAR</code>, <code>OSZICAR</code>, <code>CONTCAR</code>, <code>DOSCAR</code>, <code>EIGENVAL</code>, <code>IBZKPT</code>: VASP outputs.</li><li><code>phonopy_disp.yaml</code>, <code>FORCE_SETS</code>, <code>phonopy.yaml</code>: Phonopy force-displacement and metadata files.</li><li><code>thermal_properties.yaml</code>: phonon thermal properties from Phonopy.</li><li><code>total_dos.dat</code>: phonon density of states.</li></ul><p dir="ltr">The top level of each <code>QHA</code> directory also contains Phonopy-QHA summary outputs, including:</p><ul><li><code>e_v.dat</code>: static energy versus volume input used for QHA.</li><li><code>volume-temperature.dat</code>: equilibrium volume as a function of temperature.</li><li><code>thermal_expansion.dat</code>: thermal-expansion output as a function of temperature.</li><li><code>helmholtz-volume.dat</code>, <code>helmholtz-volume_fitted.dat</code>: Helmholtz free-energy volume data and fits.</li><li><code>gibbs-temperature.dat</code>: Gibbs free energy as a function of temperature.</li><li><code>bulk_modulus-temperature.dat</code>: bulk modulus as a function of temperature.</li><li><code>Cp-temperature.dat</code>, <code>Cv-volume.dat</code>: heat-capacity outputs.</li><li><code>gruneisen-temperature.dat</code>: Gruneisen parameter as a function of temperature.</li><li>corresponding <code>.pdf</code> files for selected QHA plots.</li></ul><p dir="ltr">The manuscript generated QHA results from 13 isotropically strained cells spanning <code>V/V0 = 0.9900</code> to <code>1.0200</code> in steps of <code>0.0025</code>.</p><p dir="ltr">The DEBYE directories contain VASP/Phonopy files analogous to the QHA calculation directories, but at the lattice parameter corresponding to the listed temperature.