Data and code for: First-principles electronic transport properties of Ti and Ti-6Al-4V for modeling ultrashort-pulse laser ablation
收藏资源简介:
Numerical data and analysis scripts accompanying the article "First-principles electronic transport properties of Ti and Ti-6Al-4V for modeling ultrashort-pulse laser ablation" by K. Hobmaier, G. E. Allemand, A. Marmodoro, M. J. Verstraete, J. Minár, H. P. Huber and D. Redka, Physical Review Materials (2026), DOI 10.1103/6sn3-ltl4. Preprint: arXiv:2607.18085. The deposit contains the processed data underlying all figures of the main text and the Supplemental Material: density of states and temperature-dependent chemical potentials of hcp Ti and Ti-6Al-4V, SPR-KKR Kubo-Greenwood and ABINIT electron-phonon resistivities, energy-resolved conductivities and electronic thermal-conductivity maps kappa_e(Te, Tl), the two-temperature-model material functions Ce(Te), G(Te) and Cl(Tl), TTM surface-temperature traces and melting-threshold sensitivity coefficients, convergence tests, Bloch spectral functions, Fermi-surface cuts and coherence-length data, and representative SPR-KKR input and output files for provenance. The Python scripts used for the analysis and the figures are included in the folder code/. See README.md for the folder structure, file formats and column definitions. All quantities are given in SI units unless stated otherwise in the file headers.



