2026-10-14 https://api.researchdata.se/oai-pmh

oai:researchdata.se:2024-41/1 2024-04-03 subject:ssif:10304 subject:ssif:10402 subject:ssif:10403 subject:ssif:10404 subject:ssif:10407 subject:ssif:20402 subject:ssif:20506 subject:ssif:103 subject:ssif:104 subject:ssif:204 subject:ssif:205 subject:ssif:1 subject:ssif:2 principal:slug:chalmers-university-of-technology

info:eu-repo/semantics/other http://purl.org/dc/dcmitype/Dataset https://doi.org/10.5878/406j-b839 Data for: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study Data för: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study https://orcid.org/0000-0003-0816-2509 0000-0002-6679-075X 0000-0002-4268-3386 Jiaxin Chen Condensed Matter Physics Den kondenserade materiens fysik Physical Chemistry Fysikalisk kemi Materials Chemistry Materialkemi Inorganic Chemistry Oorganisk kemi Theoretical Chemistry Teoretisk kemi Surface- and Corrosion Engineering Yt- och korrosionsteknik Metallurgy and Metallic Materials Metallurgi och metalliska material Data material contains (i) the final output of Density Functional Theory calculations stored in Atomic Simulation Environment (ASE) databases and (ii) Python Jupyter notebooks that were used to calculate reactions enthalpy of formation, structural parameters, and percentage errors based on outputs stored in these databases. Datamaterialet innehåller (i) slutresultatet av beräkningar av densitetsfunktionsteori lagrade i Atomic Simulation Environment (ASE)-databaser och (ii) Python Jupyter notebooks som användes för att beräkna reaktionsentalpi för bildning, strukturella parametrar och procentuella fel baserade på lagrade utdata i dessa databaser. info:eu-repo/semantics/openAccess https://creativecommons.org/publicdomain/mark/1.0/ Chalmers University of Technology Chalmers tekniska högskola 2024-04-03T07:07:26.409361Z eng