Ab initio thermodynamics for the design of energy materials

Adam Jackson, Aron Walsh

Research output: Contribution to conferencePoster

Abstract

Computational modelling allows materials to be studied in an idealised, directly-comparable way. In recent years it has become practical to model solid-state thermodynamic properties ab initio (i.e. with no experimental input). This is especially helpful for working on energy materials, which often require very high purities, specialised equipment and expensive or toxic precursors. An approach is outlined for modelling chemical reaction free energies including temperature and pressure effects.
In practice, local calculations in Python and MATLAB are used for data processing and generation of more demanding quantum chemistry calculations.
These are carried out in batches on HPC clusters across hundreds or thousands of cores. The preferred code for this project is FHI-aims, which is modern and highly-scalable.

This approach will allow us to bridge the gap between fundamental models and large-scale processing conditions, bringing theoretical insights to complex phase equilibria. The aim is to select viable routes for the sustainable production of next-generation photovoltaic materials under modest reaction conditions.

Other

OtherHPC symposium
CountryUK United Kingdom
CityBath
Period4/06/134/06/13

Fingerprint

Thermodynamics
Quantum chemistry
Pressure effects
Poisons
Phase equilibria
Thermal effects
MATLAB
Free energy
Chemical reactions
Thermodynamic properties
Processing

Keywords

  • ab initio calculations
  • thermodynamics
  • photovoltaics
  • Energy
  • Materials science
  • energy materials
  • chemistry

Cite this

Jackson, A., & Walsh, A. (2013). Ab initio thermodynamics for the design of energy materials. Poster session presented at HPC symposium , Bath, UK United Kingdom.

Ab initio thermodynamics for the design of energy materials. / Jackson, Adam; Walsh, Aron.

2013. Poster session presented at HPC symposium , Bath, UK United Kingdom.

Research output: Contribution to conferencePoster

Jackson, A & Walsh, A 2013, 'Ab initio thermodynamics for the design of energy materials' HPC symposium , Bath, UK United Kingdom, 4/06/13 - 4/06/13, .
Jackson A, Walsh A. Ab initio thermodynamics for the design of energy materials. 2013. Poster session presented at HPC symposium , Bath, UK United Kingdom.
Jackson, Adam ; Walsh, Aron. / Ab initio thermodynamics for the design of energy materials. Poster session presented at HPC symposium , Bath, UK United Kingdom.
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AB - Computational modelling allows materials to be studied in an idealised, directly-comparable way. In recent years it has become practical to model solid-state thermodynamic properties ab initio (i.e. with no experimental input). This is especially helpful for working on energy materials, which often require very high purities, specialised equipment and expensive or toxic precursors. An approach is outlined for modelling chemical reaction free energies including temperature and pressure effects.In practice, local calculations in Python and MATLAB are used for data processing and generation of more demanding quantum chemistry calculations. These are carried out in batches on HPC clusters across hundreds or thousands of cores. The preferred code for this project is FHI-aims, which is modern and highly-scalable.This approach will allow us to bridge the gap between fundamental models and large-scale processing conditions, bringing theoretical insights to complex phase equilibria. The aim is to select viable routes for the sustainable production of next-generation photovoltaic materials under modest reaction conditions.

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