Imperfections are not 0 K: free energy of point defects in crystals.

Chem Soc Rev

Thomas Young Centre & Department of Materials, Imperial College London, London SW7 2AZ, UK.

Published: August 2023

Defects determine many important properties and applications of materials, ranging from doping in semiconductors, to conductivity in mixed ionic-electronic conductors used in batteries, to active sites in catalysts. The theoretical description of defect formation in crystals has evolved substantially over the past century. Advances in supercomputing hardware, and the integration of new computational techniques such as machine learning, provide an opportunity to model longer length and time-scales than previously possible. In this Tutorial Review, we cover the description of free energies for defect formation at finite temperatures, including configurational (structural, electronic, spin) and vibrational terms. We discuss challenges in accounting for metastable defect configurations, progress such as machine learning force fields and thermodynamic integration to directly access entropic contributions, and bottlenecks in going beyond the dilute limit of defect formation. Such developments are necessary to support a new era of accurate defect predictions in computational materials chemistry.

Download full-text PDF

Source
http://dx.doi.org/10.1039/d3cs00432eDOI Listing

Publication Analysis

Top Keywords

defect formation
12
machine learning
8
defect
5
imperfections free
4
free energy
4
energy point
4
point defects
4
defects crystals
4
crystals defects
4
defects determine
4

Similar Publications

Want AI Summaries of new PubMed Abstracts delivered to your In-box?

Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!