@misc{dinachandran_exploring_hydrogen_2025, 
author={Dinachandran, Lekshmi,Alvares, Ebert,Sellschopp, Kai,Jerabek, Paul,Garden, Anna},
title={Exploring Hydrogen Storage in Silicon-Doped TiFe Alloys Using Effective Bond Energy Formalism},
year={2025},
howpublished = {conference lecture: Christchurch (NZL); 09.02.2025-13.02.2025},
abstract = {The transition to a sustainable hydrogen economy is essential for reducing global reliance on finite fossil fuels and erratic non-conventional energy sources. A critical aspect of this transition is ensuring safe and efficient hydrogen storage. Solid-state hydrogen storage using metal hydrides, such as TiFe alloys, offers significant advantages over gaseous or liquid forms in terms of volume and energy efficiency. Aotearoa New Zealand's rich titanomagnetite ore
deposits, containing Ti and Fe intermetallic compounds, present a promising opportunity for hydride-based hydrogen storage. However, the natural presence of impurities in these ores
raises important questions such as:
1. What is the effect of impurities on the hydrogen storage behaviour of the
materials?
2. How ‘pure’ must the TiFe be for optimal performance in terms of production
cost and utility?
This study aims to address these questions by investigating the nanoscale processes involved in the hydrogenation and dehydrogenation of Si-doped TiFe alloys. Using the Effective Bond Energy Formalism (EBEF) within a CALPHAD-based framework, supported by density
functional theory (DFT), we model the effects of silicon and other impurities on the hydrogen storage capabilities of TiFe alloys. The EBEF approach, which simplifies computational complexity by breaking down the system into binary interactions, allows for the modelling of
more complex systems, including the critically important Laves phase in the Si-doped TiFe system. In this presentation we will present phase diagrams for TiFeSi and its hydrided form, calculated using EBEF/CALPHAD. The resulting thermodynamics of hydrogenation will be discussed with reference to pure TiFe. By understanding how silicon and other impurities influence hydrogen storage in TiFe alloys, this work is expected to contribute to the broader goal of developing cost-effective, high-performance metal hydrides for hydrogen storage applications, potentially leveraging the benefits of naturally occurring impurities in these
materials.},
note = {Online available at: \url{} (DOI). Dinachandran, L.; Alvares, E.; Sellschopp, K.; Jerabek, P.; Garden, A.: Exploring Hydrogen Storage in Silicon-Doped TiFe Alloys Using Effective Bond Energy Formalism. AMN11 - 11th International Conference on Advanced Materials & Nanotechnology. Christchurch (NZL), 2025.}}