Andrea Fedrigucci^1,2*, Nicola Marzari^1,3*, Paolo Ricci^2*

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Swiss Plasma Center (SPC), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

3 Laboratory for Materials Simulations, Paul Scherrer Institut, CH-5232 Villigen, Switzerland

* Corresponding authors emails: andrea.fedrigucci@epfl.ch, nicola.marzari@epfl.ch, paolo.ricci@epfl.ch

DOI10.24435/materialscloud:9k-09 [version v1]

Publication date: Oct 16, 2024

How to cite this record

Andrea Fedrigucci, Nicola Marzari, Paolo Ricci, DFT calculations of surface binding and interstitial hydrogen formation energies for plasma-facing materials, Materials Cloud Archive 2024.164 (2024), https://doi.org/10.24435/materialscloud:9k-09

Description

This dataset contains the results of density functional theory (DFT) calculations performed using Quantum ESPRESSO to study surface binding energies (SBE) and the formation energies of interstitial hydrogen (H-IFE) in various plasma-facing materials (PFMs). These calculations support the findings reported in the article Comprehensive Screening of Plasma-Facing Materials for Nuclear Fusion, where a combination of peer-reviewed data from the PAULING FILE database and first-principles calculations are used to evaluate potential PFM candidates. Key results include a detailed comparison of tungsten and alternative refractory materials, focusing on their behavior under intense neutron bombardment and plasma interactions in nuclear fusion reactors. The dataset includes input and output files from the Quantum ESPRESSO simulations, offering valuable insight into defect energetics in candidate materials.

Materials Cloud sections using this data

Files

File name	Size	Description
PFMs_screening_QE_data.tar.xz MD5md5:56aadb3e22b5a0d52ff75d5757798aaa	44.7 MiB	Quantum ESPRESSO input and output files to compute SBE and H-IFE
README.md MD5md5:61db996d231cb32b2fbf19328de17307	2.5 KiB	Detailed description of uploaded files

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

DFT plasma-facing materials nuclear fusion surface binding energy interstitial formation energy MARVEL EUROfusion