Data for: Oxidation driven lithium uptake in nickel-base alloys – Smoking gun evidence for an inner cathode under LWR conditions
type: Dataset
distribution: Landing page for the dataset
title: Data för: Oxidation driven lithium uptake in nickel-base alloys – Smoking gun evidence for an inner cathode under LWR conditions @sv
description: 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 and structural parameters based on outputs stored in these databases.
description: 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 och strukturella parametrar baserade på lagrade utdata i dessa databaser. @sv
modified: 2026-04-30T06:33:28.878426Z
issued: 2026-04-30T06:33:28.878426Z
publisher: Chalmers University of Technology
theme: TECH
access rights: PUBLIC
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Ageo Meier de Andrade
    type: Agent
    account: https://orcid.org/0000-0003-0816-2509
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Christine Geers
    type: Agent
    account: https://orcid.org/0000-0002-4268-3386
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Jiaxin Chen
    type: Agent
    type: PrivateIndividual(s)
qualified attribution: Attribution
  had role: principalInvestigator
  agent: Itai Panas
    type: Agent
    account: 0000-0002-6679-075X
    type: PrivateIndividual(s)
keyword: density functional theory
keyword: lithium
keyword: nickel alloys
keyword: solid-solid interfaces
keyword: Oxide scale sensitization
keyword: Oxidbeläggningssensibilisering @sv
keyword: Inner-cathode mechanism
keyword: Inre katodmekanism @sv
language: ENG

Landing page for the dataset
type: Distribution
title: Landningssida för datasetet @sv
access URL: Data for: Oxidation driven lithium uptake in nickel-base alloys – Smoking gun evidence for an inner cathode under LWR conditions
availability: stable

Chalmers University of Technology
type: Agent
name: Chalmers tekniska högskola @sv
type: Academia-ScientificOrganisation
source: 040wg7k59