Stability-Ranking of Crystalline Ice Polymorphs Using Density-Functional Theory
In this work, we consider low-enthalpy polymorphs of ice, predicted previously using a modified basin-hopping algorithm for crystal-structure prediction with the TIP4P empirical potential at three pressures (0, 4 and 8 kbar). We compare and (re)-rank the reported ice polymorphs in order of energetic...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-01-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2073-4352/10/1/40 |