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.

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

Effect of Solutes on Phase Stability in A13 Nb

1988 ◽  
Vol 133 ◽  
Author(s):  
P. R. Subramanian ◽  
J. P. Simmons ◽  
M. G. Mendiratta ◽  
D. M. Dimiduk
Keyword(s):  
Transition Metal ◽  
Plastic Flow ◽  
Structural Stability ◽  
Phase Stability ◽  
Phase Relationship

ABSTRACTAlloying transition metal trialuminides such as Al3Nb with appropriate ternary elements may stabilize the ordered cubic Ll2 structure relative to the DO22 structure. This may enhance the symmetry related contributions to plastic flow, thereby aiding in overcoming the low ductility in the trialuminide systems. The present investigation was directed towards exploring the potential for obtaining new ternary Al3Nb-based intermetallics with the Ll2 structure. The effects of various ternary elements on the phase stability of A13Nb were studied by SEM, XRD, and EPMA. Results of the A13 Nb-X phase relationship studies are presented. Preliminary microhardness results on the ternary DO22 Al3Nb-X phases are also reported. The predictive capabilities of Pettifor's structural stability scheme are evaluated in the light of the present investigation.

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.

scholarly journals First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

2021 ◽  
Author(s):  
Md. Didarul Islam Bhuyan ◽  
Rana Hossain ◽  
Ferdous Ara ◽  
Mohammed Abdul Basith
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
Ground State ◽  
First Principles ◽  
Magnetic Behavior ◽  
Double Perovskite ◽  
First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

scholarly journals First-principles investigation of the structural stability and electronic properties of Pd doped monoclinic Cu6Sn5 intermetallic compounds

2014 ◽  
Vol 32 (4) ◽  
pp. 592-596 ◽  
Author(s):  
Wei-Quan Shao ◽  
Wen-Cai Lu ◽  
Sha-Ou Chen
Keyword(s):  
Electronic Properties ◽  
Intermetallic Compounds ◽  
Structural Properties ◽  
Structural Stability ◽  
Surface Finish ◽  
Phase Stability ◽  
First Principles ◽  
Heat Of Formation ◽  
Dominant Factor ◽  
Cu Substrate

AbstractTri-layer Au/Pd/Ni(P) films have been widely used as surface finish over the Cu pads in high-end packaging applications. It was found that a thin (Cu,Pd)6Sn5 IMC layer was beneficial in effective reducing inter-diffusion between a Cu substrate and a solder, and therefore the growth of the IMC layer and the EM (electromigration) processes. In this study, the structural properties and phase stability of monoclinic Cu6Sn5-based structures with Pd substitutions were studied by using the first-principles method. The (Cu,Pd)6Sn5 structure with the 4e site substituted by Pd has the lowest heat of formation and is the most stable among (Cu,Pd)6Sn5 structures. Hybridization of Pd-d and Sn-p states is a dominant factor for stability improvement. Moreover, Pd atoms concentration corresponding to the most stable structure of (Cu,Pd)6Sn5 was found to be 1.69 %, which is consistent with the experimental results.

Structural Stability Diagrams for Thin-Film Multilayers

1997 ◽  
Vol 481 ◽  
Author(s):  
S. A. Dregia ◽  
R. Banerjee ◽  
H. L. Fraser
Keyword(s):  
Thin Film ◽  
Phase Diagram ◽  
Structural Stability ◽  
Phase Stability ◽  
Degrees Of Freedom ◽  
Two Degrees Of Freedom ◽  
Stability Diagrams ◽  
Interfacial Energies ◽  
New Type ◽  
Classical Thermodynamics

ABSTRACTStructural stability in thin-film multilayers is described in terms of classical thermodynamics, involving the competition between bulk and interfacial energies. A new type of phase diagram is introduced, the biphase diagram, in which concurrent phase stabilities are mapped as a function of two degrees of freedom, corresponding to two independent layer thicknesses in a periodic multilayer. The model is used to explain our observations of phase stabilities in Al/Ti multilayers, as a function of varying layer thicknesses. The model is also applied to explain the experimental observations made by other investigators on phase stability in Co/Cr thin-film multilayers.

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.

Phase stability, hardness and bond characteristics of ruthenium borides from first-principles

RSC Advances ◽  
2014 ◽  
Vol 4 (48) ◽  
pp. 25093-25098 ◽  
Author(s):  
Y. Pan ◽  
W. T. Zheng ◽  
K. Xu ◽  
X. M. Luo ◽  
W. Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Modulus ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Bond Characteristics

The structural stability, elastic modulus, hardness and electronic structure of RuB2−x (0 ≤ x ≤ 2) borides are systematically investigated using a first-principles approach.

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