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Supporting Data for paper entitled "The Effect of Solutes on the Thermal and Electrical Conductivity of Tungsten" Dane Morgan (796750) Metals and alloy materials Nuclear engineering (incl. fuel enrichment and waste processing and storage) fusion reactor tungsten alloys This dataset contains the calculation data associated with the paper The Effect of Solutes on the Thermal and Electrical Conductivity of Tungsten by Maciej P. Polak, Rafi Ullah, Chen Shen, Jason R. Trelewicz, Dane Morgan, and Izabela Szlufarska.The archive includes raw and derived files for: <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> The system directories are:<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>Within each system directory, the main subdirectories are:<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>Temperature directories use four-digit Kelvin labels: <code>0000 -> 0 K</code><code>0300 -> 300 K</code> <code>1500 -> 1500 K</code> QHA volume directories are labeled by relative volume, <code>V/V0.</code>KKR alloy concentration directories are labeled by solute concentration in atomic percent, for example:<pre><code>WRe/KKR/1.00 -> W-1 at.% Re</code><code>WRe/KKR/3.00 -> W-3 at.% Re</code> <code>WRe/KKR/5.00 -> W-5 at.% Re</code></pre> QHA directories. Each relative-volume directory contains VASP and Phonopy files such as:<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>The top level of each <code>QHA</code> directory also contains Phonopy-QHA summary outputs, including:<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>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>.The DEBYE directories contain VASP/Phonopy files analogous to the QHA calculation directories, but at the lattice parameter corresponding to the listed temperature. The key files are:<ul><li><code>total_dos.dat</code>: phonon density of states used for the Debye fit.</li><li><code>debye_fit</code>: fitted Debye temperature for that calculation.</li><li><code>thermal_properties.yaml</code>, <code>phonopy.yaml</code>, <code>FORCE_SETS</code>: supporting Phonopy outputs.</li><li><code>POSCAR</code>, <code>SPOSCAR</code>, <code>INCAR</code>, <code>KPOINTS</code>, and <code>P-POSCAR-*</code>: calculation inputs and displaced-supercell VASP runs.</li></ul>For example, <code>W/DEBYE/0300/debye_fit</code> contains the fitted Debye temperature for pure W at 300 K. In the paper, calculated Debye temperatures are corrected by the difference between pure-W QHA values and values extracted from experimental temperature-dependent elastic constants, as described in the Methods section.The <code>KKR/SCF</code> directories contain self-consistent electronic-structure calculations:<ul><li><code>*_SCF.inp</code>: SPR-KKR SCF input file.</li><li><code>*_SCF.out</code>: SPR-KKR SCF output file.</li><li><code>*_SCF.log</code>: SCF log.</li><li><code>*_SCF_SCFSTART.dos</code>: density-of-states output from the SCF run.</li><li><code>*.pot</code>, <code>*.pot_new</code>, <code>*.sys</code>: SPR-KKR potential and structure/system files.</li><li><code>buildbot.log</code>: run metadata/log.</li></ul>The <code>KKR/SIGMA</code> directories contain transport calculations:<ul><li><code>*_SIGMA.inp</code>: SPR-KKR SIGMA input file.</li><li><code>*_SIGMA.out</code>: full Kubo-Greenwood transport output.</li><li><code>sigma00001.dat</code>, <code>sigma_overview.dat</code>: tabulated conductivity tensor contributions written by SPR-KKR.</li><li>copied SCF files and potentials used by the transport calculation.</li></ul><h2 dir="ltr">Citation</h2> If you use this dataset, please cite the associated paper:Maciej P. Polak, Rafi Ullah, Chen Shen, Jason R. Trelewicz, Dane Morgan, and Izabela Szlufarska, The Effect of Solutes on the Thermal and Electrical Conductivity of Tungsten. 2026-09-14T19:24:17Z Dataset Dataset 10.6084/m9.figshare.32328450.v4 https://figshare.com/articles/dataset/Supporting_Data_for_paper_entitled_The_Effect_of_Solutes_on_the_Thermal_and_Electrical_Conductivity_of_Tungsten_/32328450 CC BY 4.0