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...
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2020-12-01
|
| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2020.00757/full |