| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5453302 | Computational Materials Science | 2017 | 8 Pages |
Abstract
•A blended ab initio NPT/NVT scheme that obviates the need for physical alloy manufacture.•Reduces computational cost associated with the NPT ensemble, for simulations that employ a plane wave basis set.•Appears to generate a more complex yet efficiently packed final structure.
Related Topics
Physical Sciences and Engineering
Engineering
Computational Mechanics
