Structural stability and mechanical property of Fe-W solid solutions from a constructed Fe-W potential

AbstractThe structure of the high-temperature form of CaSeO4, formed by dehydration of the gyspum-type structure dihydrate is presented. The material is equivalent to that described previously as a P212121 form, but is however, a monazite with unit cell a = 6.85661(16) Å, b = 7.04962(15) Å, c = 6.68817(15) Å and β = 104.2675(21)° in space group P121/n1. Also presented is evidence for two intermediate trigonal and pseudo-trigonal phases related to the structurally similar minerals rhabdophane, bassanite, and γ-CaSO4. This result permits closer comparisons between intermediate-temperature structures of the selenate with related sulphates, and orthophosphates with a view to extending structural stability via synthesis of solid-solutions.

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Phase stability and mechanical property of W–Cu solid solutions from a newly derived W–Cu potential

Physica B Condensed Matter ◽

10.1016/j.physb.2021.413436 ◽

2022 ◽

Vol 624 ◽

pp. 413436

Author(s):

Lingyun Yang ◽

Yuanjun Shen ◽

Shiteng Mi ◽

Jinglian Fan ◽

Haoran Gong

Keyword(s):

Mechanical Property ◽

Solid Solutions ◽

Phase Stability

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Structural stability and microwave dielectric properties of (1− x )Ba(Mg 1/2 W 1/2 )O 3−x Ba(RE 2/3 W 1/3 )O 3 (RE = Sm, Dy, Y, Yb) solid solutions

Journal of the European Ceramic Society ◽

10.1016/j.jeurceramsoc.2014.11.015 ◽

2015 ◽

Vol 35 (5) ◽

pp. 1431-1439 ◽

Cited By ~ 8

Author(s):

Jianjiang Bian ◽

Jiayin Wu ◽

Rick Ubic ◽

C. Karthik ◽

Y. Wu

Keyword(s):

Dielectric Properties ◽

Structural Stability ◽

Solid Solutions ◽

Microwave Dielectric Properties ◽

Microwave Dielectric

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Solid Solutions of AB2C4 Defect Semiconductors

MRS Proceedings ◽

10.1557/proc-141-195 ◽

1988 ◽

Vol 141 ◽

Cited By ~ 1

Author(s):

T.M. de Pascale ◽

M. Marinelli ◽

F. Meloni ◽

G. Mula ◽

M. Serra ◽

...

Keyword(s):

Total Energy ◽

Structural Stability ◽

Solid Solutions ◽

Spinel Structure ◽

Theoretical Study ◽

Stability Diagram ◽

First Principle ◽

Crystalline Phases ◽

First Principle Calculations

AbstractAB2C4 defect semiconductors can be thought of as generalized zincblende compounds, in which the presence of two different cations and of vacant sites favours the formation of several crystalline phases. In this work we present a theoretical study of the structural stability of the ZnxCdl-xIn2S4 solid solutions. The end compounds crystallize in a layer (x = 1) and in a spinel structure (x = 0). Total energy first principle calculations have been performed for both phases and for various values of x. The theoretical structural stability diagram compares very well with experiment.

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