scholarly journals Tolerance factor and phase stability of the garnet structure. Corrigendum

2020 ◽  
Vol 76 (3) ◽  
pp. 311-311
Author(s):  
Zhen Song ◽  
Dandan Zhou ◽  
Quanlin Liu
Keyword(s):  
Phase Stability ◽  
Tolerance Factor ◽  
Garnet Structure ◽  
Acta Cryst

An error in an equation in the paper by Song et al. [Acta Cryst. (2019), C75, 1353–1358] is corrected.

Tolerance factor and phase stability of the garnet structure

2019 ◽  
Vol 75 (10) ◽  
pp. 1353-1358 ◽  
Author(s):  
Zhen Song ◽  
Dandan Zhou ◽  
Quanlin Liu
Keyword(s):  
Phase Stability ◽  
High Throughput Screening ◽  
Material Design ◽  
Tolerance Factor ◽  
Screening Methods ◽  
Garnet Structure ◽  
Garnet Phase ◽  
Structural Descriptor ◽  
Data Points ◽  
The Stability

We introduce a structural descriptor, the tolerance factor, for the prediction and systematic description of the phase stability with the garnet structure. Like the tolerance factor widely adopted for the perovskite structure, it is a compositional parameter derived from the geometrical relationship between multi-type polyhedra in the garnet structure, and the calculation only needs the information of the ionic radius. A survey of the tolerance factor over 130 garnet-type compounds reveals that the data points are scattered in a narrow range. The tolerance factor is helpful in understanding the crystal chemistry of some garnet-type compounds and could serve as a guide for predicting the stability of the garnet phase. The correlation between the tolerance factor and the garnet-phase stability could be utilized by machine learning or high-throughput screening methods in material design and discovery.

scholarly journals Increase of Magnetic Transition Temperatures by Reduction of Local Disorder for Perovskite Manganites

2002 ◽  
Vol 718 ◽  
Author(s):  
B. Dabrowski ◽  
O. Chmaissem ◽  
J. Mais ◽  
S. Kolesnik ◽  
J.D. Jorgensen ◽  
...  
Keyword(s):  
Oxygen Content ◽  
Phase Stability ◽  
Magnetic Transition ◽  
Structural Disorder ◽  
Tolerance Factor ◽  
Perovskite Manganites ◽  
Transition Temperatures ◽  
Local Disorder

AbstractWe report the synthesis of Sr1-xCaxMnO3 and La0.5Ba0.5MnO3 perovskites over extended cation and oxygen composition ranges and describe the dependence of their phase stability on the tolerance factor t = t(x,T,σ) that is a function of composition, temperature, and oxygen content. We show that magnetic transition temperatures depend strongly on the tolerance factor and charge disorder while dependence on the structural disorder is less important. By reducing charge and structural disorder we have significantly increased the Curie and Neel temperatures for perovskite manganites.

scholarly journals Phase stability of intercalated V2O5 battery cathodes elucidated through the Goldschmidt tolerance factor

2019 ◽  
Vol 21 (15) ◽  
pp. 7732-7744
Author(s):  
Kit McColl ◽  
Furio Corà
Keyword(s):  
Structural Stability ◽  
Phase Stability ◽  
Ionic Mobility ◽  
Tolerance Factor ◽  
Dispersion Forces

Structural stability, intercalation, layer translation, and ionic mobility investigated in α- and δ-V2O5 using hybrid-exchange DFT, including dispersion forces.

Tolerance factor, phase stability and order–disorder of the pyrochlore structure

2020 ◽  
Vol 7 (7) ◽  
pp. 1583-1590 ◽  
Author(s):  
Zhen Song ◽  
Quanlin Liu
Keyword(s):  
Phase Stability ◽  
Pyrochlore Structure ◽  
Tolerance Factor ◽  
Chemical Compositions ◽  
Structural Indicator

The tolerance factor is a structural indicator used to predict the phase stability of pyrochlore structures from their chemical compositions.

Tuning the phase stability and surface HER activity of 1T′-MoS2 by covalent chemical functionalization

2020 ◽  
Vol 8 (44) ◽  
pp. 15852-15859
Author(s):  
Jiu Chen ◽  
Fuhua Li ◽  
Yurong Tang ◽  
Qing Tang
Keyword(s):  
Phase Stability ◽  
Chemical Functionalization ◽  
The Stability

Chemical functionalization can significantly improve the stability of meta-stable 1T′-MoS2 and tune the surface HER activity.

Effective Interactions Approach to Phase Stability in Alloys Under Irradiation

1998 ◽  
Vol 538 ◽  
Author(s):  
Raúl A. Enrique ◽  
Pascal Bellon
Keyword(s):  
Phase Diagram ◽  
Phase Stability ◽  
Kinetic Monte Carlo ◽  
Theoretical Frameworks ◽  
Effective Interactions ◽  
Dynamical Phase ◽  
Thermodynamic Potentials ◽  
Simple Kinetic Model ◽  
Kinetic Monte Carlo Simulations ◽  
Competing Dynamics

AbstractPhase stability in alloys under irradiation is studied considering effective thermodynamic potentials. A simple kinetic model of a binary alloy with phase separation is investigated. Time evolution in the alloy results from two competing dynamics: thermal diffusion, and irradiation induced ballistic exchanges. The dynamical (steady state) phase diagram is evaluated exactly performing Kinetic Monte Carlo simulations. The solution is then compared to two theoretical frameworks: the effective quasi-interactions model as proposed by Vaks and Kamishenko, and the effective free energy model as proposed by Martin. New developments of these models are proposed to allow for quantitative comparisons. Both theoretical frameworks yield fairly good approximations to the dynamical phase diagram.

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