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Nudged elastic band calculations of the (4H)SiX hydrogarnet type defect in Mg2SiO4 forsterite

Poe, BT; Perna, MG

Poe, BT (通讯作者),Univ G Annunzio Chieti Pescara, Dept Engn & Geol, Via Vestini 31, I-66100 Chieti, Italy.

AMERICAN MINERALOGIST, 2023; 108 (5): 959

Abstract

First-principles calculations based on density functional theory (DFT) using the generalized gradient approximation (GGA) were performed to assess the......

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