Predicting hydrogen storage capacity loss of FeTi by ab initio thermodynamic modelling of Fe–Ti–Si phase equilibria
Lekshmi Dinachandran (ORCID 0000-0003-2366-1306), Ebert Alvares (ORCID 0000-0001-9002-3107), Kai Sellschopp (ORCID 0000-0002-0003-2075), Thomas Klassen (ORCID 0000-0002-9521-3273), Paul Jerabek (ORCID 0000-0002-2995-9755), Anna L. Garden (ORCID 0000-0002-8069-3243)
Acta Materialia 301 121514 (2025) · Elsevier BV
DOI: 10.1016/j.actamat.2025.121514
Data: JSON record · id doi:10.1016/j.actamat.2025.121514 · metadata: crossref
Roles in ORCHID
- discovery lead (found by Crossref assessment discovery, not read): rank 1224, score 88; systems named in title: Fe–Si–Ti
Systems
Availability
Read by ORCHID: no. Open-access licence (Crossref license field): none deposited. Crossref is-referenced-by count: 8 (retrieved 2026-10-23).
Relations
References (Crossref, publisher-deposited) (20)
- An assessment of the Fe-C-Si system (1991) [crossref_reference_list]
- The Fe−Ti (Iron-Titanium) system (1981) [crossref_reference_list]
- Assessment of the Fe-Ti system (1998) [crossref_reference_list]
- Applying the Effective Bond Energy Formalism (EBEF) to Describe the Sigma (σ) Phase in the Co-Cr-Ni-Re System (2023) [crossref_reference_list]
- The enthalphy of mixing of the intermediate phases in the systems FeTi, CoTi, and NiTi by direct reaction calorimetry (1981) [crossref_reference_list]
- SGTE data for pure elements (1991) [crossref_reference_list]
- Thermodynamic reassessment and calculation of FeTi phase diagram (1994) [crossref_reference_list]
- Thermodynamic modeling and optimization of the Fe–Ni–Ti system (2009) [crossref_reference_list]
- Critical reassessment of the Fe-Si system (2017) [crossref_reference_list]
- Binary Ti–Fe system. Part II: Modelling of pressure-dependent phase stabilities (2022) [crossref_reference_list]
- Thermodynamic modelling of magnetic laves phase in Fe–Ti system using first principle method (2021) [crossref_reference_list]
- A thermodynamic approach to modeling multicomponent FeTi-based alloys for hydrogen storage (2025) [crossref_reference_list]
- Reassessed thermodynamic solution phase data for ternary Fe-Si-C system (1998) [crossref_reference_list]
- Thermodynamic re-assessment of Fe–Ti binary system (2012) [crossref_reference_list]
- The constitution of alloys of iron and manganese with transition elements of the first long period (1957) [crossref_reference_list]
- Efficient iterative schemes for <i>ab initio</i> total-energy calculations using a plane-wave basis set (1996) [crossref_reference_list]
- From ultrasoft pseudopotentials to the projector augmented-wave method (1999) [crossref_reference_list]
- Experimental Investigation and Thermodynamic Calculation of the Titanium–Silicon–Carbon System (2000) [crossref_reference_list]
- Experimental and Thermodynamic Studies of the Fe–Si Binary System (2012) [crossref_reference_list]
- Implementation of an Effective Bond Energy Formalism in the Multicomponent Calphad Approach (2018) [crossref_reference_list]