.png){kind=icon}
.png){kind=icon}
Return
Computational investigation of polymorphic stability in rare-earth oxyvanadates RE7V3O18 (RE = La–Lu, Y)
.png){kind=icon}
PRE
AI
E
L
Q
DOI：10.1016/j.jssc.2026.126183.png)
.png){kind=icon}
Original request for help.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
• RE7V3O18 were systematically investigated using first-principles calculations. • The α phase (P21) of RE7V3O18 is more stable than the β phase (P21/c) at 0 K. • RE7V3O18 compounds are metastable at 0 K, lying 5–54 meV/atom above the convex hull. • Ab initio molecular dynamics simulations predict a temperature-driven α→β transition.
Journal
IF:
3.5
Papers:
1.6W
Citations:
3.0W
Organization
Cited Papers