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First-Principles Atomistic Thermodynamics and Configurational Entropy

In most applications, functional materials operate at finite temperatures and are in contact with a reservoir of atoms or molecules (gas, liquid, or solid). In order to understand the properties of materials at realistic conditions, statistical effects associated with configurational sampling and pa...

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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Sutton, Christopher, Levchenko, Sergey V.
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2020
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7793851/
https://ncbi.nlm.nih.gov/pubmed/33425844
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.00757
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