Microscopic theories of order-disorder structural phase transitions in crystals

Vaks, V. G.; Зиненко, В. И.; Schneider, V. E.

doi:10.3367/ufnr.0141.198312c.0629

Cited by 37 publications

(31 citation statements)

References 17 publications

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“…It has been established [4][5][6][7][8][9][10][11][12][13][14][15][16]26,[46][47][48] that replacement of protons with deuterons significantly changes the transition temperatures, domain wall mobilities, thermal and dielectric properties of the crystals. These results indicate an importance of hydrogen bonds in the phase transitions in these types of crystals.…”

Section: Introductionmentioning

confidence: 99%

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Thermodynamics and dynamical properties of the KH_{2}PO_{4} type ferroelectric compounds. A unified model

Levitskii¹,

Zachek²,

Vdovych³

et al. 2009

Condens. Matter Phys.

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Within the framework of the proposed unified proton ordering model for the ferroelectric compounds of the KH 2 PO 4 family, in the four-particle cluster approximation for the short-range interactions and mean field approximation for the long-range interactions, we calculate thermodynamic and longitudinal dynamic characteristics of the KD 2 PO 4 type ferroelectrics and ND 4 D 2 PO 4 type antiferroelectrics. Calculations for partially deuterated K(H 1−x Dx) 2 PO 4 type ferroelectrics and N(H 1−x Dx) 4 (H 1−x Dx) 2 PO 4 type antiferroelectrics are performed within the mean crystal approximation. It is shown that at the proper choice of the theory parameters, a good quantitative description of experimental data for the KH 2 PO 4 family crystals is obtained.

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Section: Introductionmentioning

confidence: 99%

“…Peculiar to the crystal structure of these compounds is the existence of short O-H···O hydrogen bonds, connecting PO 4 groups (see [4][5][6][7][8][9][10][11][12]). These bonds are quite strong and do not perceptibly change with temperature.…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics and dynamical properties of the KH_{2}PO_{4} type ferroelectric compounds. A unified model

Levitskii¹,

Zachek²,

Vdovych³

et al. 2009

Condens. Matter Phys.

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“…One of them yields thermodynamic and dynamic quantities of the model similar to those obtained within a cluster approach developed in papers [28,29]. These theoretical results were extensively used for the discussion and analysis of experimental data on ferroelectric of CsH 2 PO 4 type [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

“…The protons of the longer H-bonds are ordered in both phases. Deuteration significantly changes the temperature of the phase transition, the dielectric and thermal properties of CsH 2 PO 4 crystal [16][17][18][19][20][21][22][23][24][25][26][27][28][29]. It is the evidence of the important role of H-bonds in the ferroelectricity of these crystals.…”

Section: Introductionmentioning

confidence: 99%

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To the Theory of Relaxation Phenomena in Quasi-One-Dimensional Ferroelectrics With Hydrogen Bonds. Nonequilibrium Statistical Operator Approach

Levitskii¹,

Zachek²,

Sokolovskii³

1998

Condens. Matter Phys.

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Kinetic equations for the dielectric properties of CsH 2 PO 4 -type ferroelectrics are derived within the nonequilibrium statistical operator method proposed by D.N.Zubarev. These equations are solved with two different approaches. In the first approach the closure relation in the spirit of a two-site cluster approximation is used. In the second approach the exact relation between the static correlation functions is extrapolated to a dynamic case and used as a closure relation. The both approaches give similar results. The obtained dynamic characteristics are close to those of the Glauber model and are shown to describe the dynamic dielectric permittivity of CsH 2 PO 4 and CsD 2 PO 4 crystals.

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A Statistical‐Thermodynamic Modeling of Ordering Phenomena in Binary Intermetallic B2‐ and L1₂‐Structures

Semenova

Krachler

2012

Adv Eng Mater

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Statistical‐thermodynamic models for the description of ordering in non‐stoichiometric intermetallic phases can be very helpful for the design of new functional materials for various purposes. Here, we present a review of methods for describing B2 (BCC) and L12 (FCC) – type binary alloys. The free energy of binary alloys where ordered structures are formed, is evaluated by statistical approaches employing applications of the Bragg–Williams–Gorsky mean‐field approximation. In the original mean field method, the degree of order in the neighborhood of a given site in the crystal is determined by the average state of order throughout the macroscopic crystal. Actually, the force tending to produce long‐range order depends on the fluctuations in the configuration, an effect which is neglected in the mean field approximation but is taken under consideration, e.g., in the Quasi‐Chemical Approach (QCA) by Guggenheim and its advanced applications, in various sophisticated treatments using the Cluster Variation Method (CVM) originally developed by Kikuchi, as well as in the Defect Correlation Model (DCM). The latter model is a less sophisticated method based on the simultaneous description of short‐range order and long‐range order by use of properly defined non‐overlapping clusters. All these methods allow the “pure” mean‐field results to be substantially refined, particularly at high temperatures, and for alloys with large deviations from the stoichiometric composition. Defect concentration‐alloy composition diagrams and activity‐alloy composition diagrams are shown for several methods with focus on the QCA and DCM approaches. The calculated results are compared with each other and with experimental data on thermodynamic and structural properties from the literature.

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Microscopic theories of order-disorder structural phase transitions in crystals

Cited by 37 publications

References 17 publications

Thermodynamics and dynamical properties of the KH_{2}PO_{4} type ferroelectric compounds. A unified model

Thermodynamics and dynamical properties of the KH_{2}PO_{4} type ferroelectric compounds. A unified model

To the Theory of Relaxation Phenomena in Quasi-One-Dimensional Ferroelectrics With Hydrogen Bonds. Nonequilibrium Statistical Operator Approach

A Statistical‐Thermodynamic Modeling of Ordering Phenomena in Binary Intermetallic B2‐ and L1₂‐Structures

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Microscopic theories of order-disorder structural phase transitions in crystals

Cited by 37 publications

References 17 publications

Thermodynamics and dynamical properties of the KH_{2}PO_{4} type ferroelectric compounds. A unified model

Thermodynamics and dynamical properties of the KH_{2}PO_{4} type ferroelectric compounds. A unified model

To the Theory of Relaxation Phenomena in Quasi-One-Dimensional Ferroelectrics With Hydrogen Bonds. Nonequilibrium Statistical Operator Approach

A Statistical‐Thermodynamic Modeling of Ordering Phenomena in Binary Intermetallic B2‐ and L12‐Structures

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Product

Resources

About

A Statistical‐Thermodynamic Modeling of Ordering Phenomena in Binary Intermetallic B2‐ and L1₂‐Structures