A first-principles study of pressure-induced phase transformation in a rare-earth formate framework

2016 ◽  
Vol 18 (28) ◽  
pp. 19032-19036 ◽  
Author(s):  
Soumya S. Bhat ◽  
Wei Li ◽  
Anthony K. Cheetham ◽  
Umesh V. Waghmare ◽  
Upadrasta Ramamurty
Keyword(s):  
Phase Transformation ◽  
Rare Earth ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Bond Rearrangement

The reversible pressure-induced phase transformation associated with bond rearrangement in a rare-earth formate framework was explored using first-principles calculations, which complement and help understand its experimental observations.

scholarly journals First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽  
2021 ◽  
Vol 11 (42) ◽  
pp. 26432-26443
Author(s):  
Chol-Hyok Ri ◽  
Yun-Sim Kim ◽  
Un-Gi Jong ◽  
Yun-Hyok Kye ◽  
Se-Hun Ryang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Water Splitting ◽  
Potassium Iodide ◽  
Solid Solutions ◽  
First Principles ◽  
Lead Free ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

Magnetic structure and bonding of rare-earth diboride compounds R B2 : First-principles calculations

2012 ◽  
Vol 249 (7) ◽  
pp. 1470-1476 ◽  
Author(s):  
S. Kacimi ◽  
B. Bekkouche ◽  
A. Boukortt ◽  
F. Zazoua ◽  
M. Djermouni ◽  
...  
Keyword(s):  
Rare Earth ◽  
Magnetic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Structure And Bonding

Mechanisms of bismuth-activated near-infrared photoluminescence - a first-principles study on the MXCl3 series

2021 ◽  
Author(s):  
Qiaoling Chen ◽  
Weiguo Jing ◽  
Yau-Yuen Yeung ◽  
Min Yin ◽  
Chang-Kui Duan
Keyword(s):  
First Principles ◽  
Valence State ◽  
Near Infrared ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
First Principles Study

Bismuth dopants have attracted intensive studies experimentally for their extremely broad nearinfrared luminescence. Here we performed first-principles calculations to investigate the site occupancy and valence state by taking the condition...

scholarly journals Oxygen reduction on zirconium-stabilized-PdO surfaces: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (65) ◽  
pp. 41057-41062 ◽  
Author(s):  
Xiaofeng Yang ◽  
Zongbao Li ◽  
Xinyu Li ◽  
Ao Wang ◽  
Lichao Jia ◽  
...  
Keyword(s):  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Relative Stability ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
First Principles Study

The oxygen reduction reaction properties on PdO and Zr-doped PdO surfaces, and the relative stability of the concerned surfaces, have been studied by first-principles calculations.

scholarly journals First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

2020 ◽  
Author(s):  
Julius Koettgen ◽  
Christopher Bartel ◽  
Jimmy-Xuan Shen ◽  
Kristin Persson ◽  
Gerbrand Ceder
Keyword(s):  
Rare Earth ◽  
Solid State ◽  
First Principles ◽  
Activation Barrier ◽  
Migration Path ◽  
First Principles Study ◽  
Trivalent Rare Earth

Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations

Structural transformations and improved ductility in ordered FeCo and ZrCo intermetallics

2006 ◽  
Vol 980 ◽  
Author(s):  
Maja Krcmar ◽  
Chong Long Fu ◽  
James R. Morris
Keyword(s):  
Phase Transformation ◽  
Structural Transformation ◽  
First Principles ◽  
Structural Phase ◽  
High Stress ◽  
Energy Structure ◽  
Shear Stresses ◽  
First Principles Calculations ◽  
Transformation Toughening ◽  
Feco Alloys

AbstractUsing the first-principles calculations, we find that Fe-Co has a tendency for a structural transformation to a lower symmetry sheared L10 phase under the applied shear stresses. This tendency for structural transformation can have a significant influence on the mechanical properties of FeCo, as it might be closely connected with the intrinsic brittleness of Fe-rich and stoichiometric FeCo alloys and with the improved ductility of Co-rich FeCo alloys. We suggest that improved ductility in Co-rich FeCo alloys may originate from transformation toughening due to the B2→L10 structural transformation near the regions of high stress concentration, as the stress energy is fully dissipated by the decrease in the electronic energy due to the structural phase transformation into a lower energy structure. Similarly, in ZrCo, our first-principles calculations find that a B2→B33 martensitic phase transformation can occur under the applied shear stress, which may contribute to the good ductility of this alloy, despite the fact that ZrCo is a strongly ordered line compound.

Oxide-ion conduction via interstitials in scheelite-type LaNbO4: a first-principles study

2018 ◽  
Vol 6 (25) ◽  
pp. 12004-12011 ◽  
Author(s):  
Kazuaki Toyoura ◽  
Yusuke Sakakibara ◽  
Tatsuya Yokoi ◽  
Atsutomo Nakamura ◽  
Katsuyuki Matsunaga
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Ion Conduction ◽  
First Principles Study ◽  
Oxide Ion Conduction ◽  
Oxide Ion

The interstitial oxide-ion mechanism in scheelite-type lanthanum niobate has theoretically been analyzed using first-principles calculations.

Sign in / Sign up

Export Citation Format

Share Document