Polymorphous transformations of the B1-B2 type in crystals of finite dimensions

Karpenko, S. V.; Kyarov, A. Kh.; Temrokov, A. I.; Vinokurskii, D. L.

doi:10.1134/1.1466506

Cited by 4 publications

(4 citation statements)

References 8 publications

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“…As in the case of polymorphous transformation [7,8,18], a significant increase in the metallization pressure with decreasing size of sample is observed for all investigated crystals. Note the following fact.…”

Section: Model Of Metallized Phase Of Ionic Crystalmentioning

confidence: 75%

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Dielectric—metal structural phase transition in alkali halide crystals under conditions of extremely high pressures

Karpenko

Temrokov

2006

High Temp

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The dielectric-metal structural phase transition in alkali halide metals under conditions of extremely high pressures is studied using the method of electron density functional (MDF). The values of metallization pressure are calculated for both infinite crystals and nano-size samples. The dimensional dependence of metallization pressure is revealed, namely, the dependence of the value of phase transition pressure on the initial size of crystal.

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Section: Model Of Metallized Phase Of Ionic Crystalmentioning

confidence: 75%

“…In describing the thermodynamics of ionic crystal phase, we will proceed from the model of ideal crystal lattice with a structure of the CsCl type (B2 structure) consisting of unlike point charges [8]. The temperature will be taken to be absolute zero.…”

Section: Model Of Lattice Of Dielectric Phase Of Ionic Crystalmentioning

confidence: 99%

Dielectric—metal structural phase transition in alkali halide crystals under conditions of extremely high pressures

Karpenko

Temrokov

2006

High Temp

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“…We will consider polymorphous transformations in ionic crystals at temperatures other than 0 K. In this case, the thermodynamic potential of infinite crystal [11] must be complemented with the term G S = -TS which describes the contribution by configurational entropy. In addition, the energy of non-Coulomb interaction of ions, which is described by the pair potential U(R), is in fact independent of temperature, because the electron gas is degenerate at the temperatures T < T melt being treated.…”

Section: Polymorphous Transformations At Temperatures Other Than Absomentioning

confidence: 99%

“…Note that all of the studies referred to above related to crystals of infinitely large size at a temperature of 0 K. In [10,11], the authors studied the effect of the surface contribution to the thermodynamic potential of crystal on the properties of B1-B2 transition for a number of alkali halide crystals. This paper is devoted to the study of regularities of polymorphous transformations in ionic crystals at temperatures other than absolute zero.…”

Section: Introductionmentioning

confidence: 98%

Simulation of structural phase transitions in ionic crystals under conditions of high pressures and temperatures

Karpenko

2006

High Temp

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Structural phase transitions of the B1-B2 type in alkali halide crystals are investigated at a temperature other than 0 K. The pressure of B1-B2 phase transition is calculated as a function of temperature. The calculated pressure of B1-B2 transition in these crystals is weakly and almost linearly dependent on temperature. For a number of ionic crystals, the p 0 (T) curve has a maximum at some value of temperature.

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Ab-initio calculations of physical properties of alkali chloride XCl (X = K, Rb and Li) under pressure

Erdinç

Secuk

Aycibin

et al. 2015

Computational Condensed Matter

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a b s t r a c tStructural properties, electronic band structure, real and imaginary parts of complex dielectric function of alkali chloride XCl (K, Rb and Li) compounds were investigated under various pressures using first principles calculations. Moreover, Gibbs free energies were also calculated at those pressures. Calculated results of the Gibbs free energy show that LiCl does not show any structural phase transition. However, structural phase transitions of KCl and RbCl occur from NaCl (B1) to CsCl (B2) at 4.5 and 1.7 GPa pressures, respectively. The electronic band gaps under pressure were also calculated. The calculated physical properties of these compounds are compared with the previous theoretical and experimental results and a good agreement was observed.

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Polymorphous transformations of the B1-B2 type in crystals of finite dimensions

Cited by 4 publications

References 8 publications

Dielectric—metal structural phase transition in alkali halide crystals under conditions of extremely high pressures

Dielectric—metal structural phase transition in alkali halide crystals under conditions of extremely high pressures

Simulation of structural phase transitions in ionic crystals under conditions of high pressures and temperatures

Ab-initio calculations of physical properties of alkali chloride XCl (X = K, Rb and Li) under pressure

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