Imperial College London
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Dr Alex Ganose

Faculty of Natural Sciences, Department of Chemistry

Lecturer in Chemistry
 
 
 
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Contact

 

a.ganose Website

 
 
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Location

 

301EMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Tolborg:2022:10.1039/d2dd00050d,
author = {Tolborg, K and Klarbring, J and Ganose, AM and Walsh, A},
doi = {10.1039/d2dd00050d},
journal = {Digital Discovery},
pages = {586--595},
title = {Free energy predictions for crystal stability and synthesisability},
url = {http://dx.doi.org/10.1039/d2dd00050d},
volume = {1},
year = {2022}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - What is the likelihood that a hypothetical material—the combination of a composition and crystal structure—can be formed? Underpinning the reliability of predictions for local or global crystal stability is the choice of thermodynamic potential. Here, we discuss recent advances in free energy descriptions for crystals including both harmonic and anharmonic phonon contributions to the vibrational entropy. We critically discuss some of the techniques and descriptors, including data-driven machine learning approaches, being developed to assess the stability and synthesisability of solids. Avenues are highlighted that deserve further attention including thermodynamic and kinetic factors that govern the accessibility of metastable structures away from equilibrium.
AU  - Tolborg,K
AU  - Klarbring,J
AU  - Ganose,AM
AU  - Walsh,A
DO  - 10.1039/d2dd00050d
EP  - 595
PY  - 2022///
SP  - 586
TI  - Free energy predictions for crystal stability and synthesisability
T2  - Digital Discovery
UR  - http://dx.doi.org/10.1039/d2dd00050d
VL  - 1
ER  -
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