DOI: 10.57760/sciencedb.j00186.00769
title: An improved model and structure–energy database for hydrogen–nanovoid interactions in tungsten
title: An improved model and structure–energy database for hydrogen–nanovoid interactions in tungsten

description: The Supplementary material includes a Word document entitled Supplementary_information, an Excel workbook named Eb_VnHq, and a compressed archive named BCC_V_001–500.Supplementary_information: The document provides additional details to support the main text, including considerations for the initial H occupancy sites and the DFT data for V1–V6.Eb_VnHq: The workbook tabulates energy data for stable V1–V500 nanovoids with varying numbers of H atoms. For each nanovoid, H counts range from 1 up to the nanovoid's maximum surface H capacity. The dataset includes (i) the total binding energy of all H atoms and (ii) the incremental binding energy for each added H atom.BCC_V_001-500: The compressed archive contains 500 subfolders. Each subfolder provides the structure corresponding to the configuration with the maximum number of H atoms for a given nanovoid size. Subfolder names encode the vacancy and H counts: the first number is the vacancy count and the second is the H count (e.g., "V_001_H_012" denotes one vacancy and twelve H atoms). We generated structures for every nanovoid size and H count listed in Eb_VnHq (i.e., one structure per energy entry), but only the maximum-loading structures are included here due to storage constraints. Structures for other H counts are available from the corresponding author upon request.For nanovoids up to V15, structures use a 5×5×5 bcc supercell with 250 lattice sites (as in our DFT calculations in the main text). For nanovoids larger than V15, structures use a 16×16×16 bcc supercell with 8192 lattice sites (as in our MS calculations in the main text). All structures are provided in POSCAR format. Within each POSCAR file, the element labels are: "V" = vacancy, "W" = tungsten, and "H" = hydrogen. All structures are unrelaxed; every atom remains at its ideal position in the bcc lattice.
description: The Supplementary material includes a Word document entitled Supplementary_information, an Excel workbook named Eb_VnHq, and a compressed archive named BCC_V_001–500.Supplementary_information: The document provides additional details to support the main text, including considerations for the initial H occupancy sites and the DFT data for V1–V6.Eb_VnHq: The workbook tabulates energy data for stable V1–V500 nanovoids with varying numbers of H atoms. For each nanovoid, H counts range from 1 up to the nanovoid's maximum surface H capacity. The dataset includes (i) the total binding energy of all H atoms and (ii) the incremental binding energy for each added H atom.BCC_V_001-500: The compressed archive contains 500 subfolders. Each subfolder provides the structure corresponding to the configuration with the maximum number of H atoms for a given nanovoid size. Subfolder names encode the vacancy and H counts: the first number is the vacancy count and the second is the H count (e.g., "V_001_H_012" denotes one vacancy and twelve H atoms). We generated structures for every nanovoid size and H count listed in Eb_VnHq (i.e., one structure per energy entry), but only the maximum-loading structures are included here due to storage constraints. Structures for other H counts are available from the corresponding author upon request.For nanovoids up to V15, structures use a 5×5×5 bcc supercell with 250 lattice sites (as in our DFT calculations in the main text). For nanovoids larger than V15, structures use a 16×16×16 bcc supercell with 8192 lattice sites (as in our MS calculations in the main text). All structures are provided in POSCAR format. Within each POSCAR file, the element labels are: "V" = vacancy, "W" = tungsten, and "H" = hydrogen. All structures are unrelaxed; every atom remains at its ideal position in the bcc lattice.