Crystal stability, thermal vibration, and vacancies

Moleko, L. K.; Glyde, H. R.

doi:10.1103/physrevb.30.4215

Cited by 33 publications

(6 citation statements)

References 67 publications

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“…The SCP theory and its modifications were used successfully to evaluate the dynamical properties of both three-dimensional ͑3D͒ crystals [11][12][13][14][15] and plane adsorbed monolayers of atoms. 16 -18 Particularly, the improved self-consistent ͑ISC͒ model, which is the SCH approximation corrected for cubic anharmonicity, provides a satisfactory description of the phonon spectrum 13,19 and thermodynamic properties of the rare gas ͑RGC's͒ [11][12][13]20,21 crystals, except for temperatures near the melting point, where the iteration process shows poor convergence. This shortcoming is avoided within the effective potential theory, [22][23][24] developed during the past decade.…”

Section: Introductionmentioning

confidence: 98%

Binary distribution functions of atoms of simple crystals

Karasevskii

Lubashenko

2002

Phys. Rev. B

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We propose a method of statistical description of simple crystals and calculation of their thermodynamic functions and equation of state. The method is based on the derivation of an exact expression for the binary distribution function of atomic displacements and a variational procedure for the determination of an effective constant of the quasielastic bond of atoms of the crystal. For rare gas crystals with Morse and Lennard-Jones potentials, we obtained the equation of state and thermodynamic parameters of the solid-state, which are in agreement with experimental data. We also found that a solid-state instability occurs near the observed melting temperature of the crystal, corresponding to a point above which there is no more an equilibrium effective parameter of the quasielastic bond.

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Section: Introductionmentioning

confidence: 98%

Binary distribution functions of atoms of simple crystals

Karasevskii

Lubashenko

2002

Phys. Rev. B

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“…It is also worthwhile to seek for the equilibrium value of c v simultaneously with that of the bulk variational parameters c and b, as it was made in Ref. 24. Moreover, an analysis of this problem suggests that the calculated thermodynamical properties of the vacancies are much more sensitive to the input parameters and assumptions than the bulk crystal thermodynamics.…”

Section: Resultsmentioning

confidence: 99%

“…In spite of some discrepancy between the calculated values of the vacancy parameters reported by different authors, we may, in principle, assert that there is qualitative agreement between calculated and observed values. For example, the computed values of the vacancy concentration in Ar near the triple point are 10 4 --10 3 -in order [21][22][23][24]. It is generally agreed that the Gibbs free energy of vacancy formation decreases nearly linearly with temperature, though the idea that it can decrease rapidly near the triple point was suggested to explain anomalous behavior of isohoric specific heat of argon [25].…”

Section: Introductionmentioning

confidence: 99%

Thermodynamics and microstructure of vacancies in rare gas crystals at high temperature

Karasevskii

Lubashenko

2007

Low Temperature Physics

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“…The quasi-harmonic approximation leads to an estimation for the spinodal point of a crystal that is close or even below its melting temperature. However, a consistent inclusion of anharmonic terms [8][9][10][11][12] and computer simulations [13,14] provides relative stability of crystals above their melting curves.…”

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confidence: 99%

On the Limit of the Thermodynamic Stability of Superheated Crystals and Mechanisms of Its Loss

Zubov

2002

phys. stat. sol. (b)

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Using the correlative method of unsymmetrized self-consistent field for strongly anharmonic crystals, the thermodynamic stability and the mechanisms of its loss is studied for crystals with various types of the chemical bond. The following interaction potentials are utilized: the Lennard-Jones pairwise potential together with the Axilrod-Teller three-body one for simple van der Waals crystals (solid Ar), the effective interionic pairwise potential proposed by Schiff for a metal (Na) [Phys. Rev. 186, 151 (1969)] and the Girifalco potential for fullerites (C 60 ) [J. Phys. Chem. 96, 858 (1992)]. In the first and third cases, the fcc lattice becomes unstable because the isothermal bulk modulus B T ! 0. For fullerites, the shearing coefficient C 44 goes to zero as well. Solid Na loses its stability when the other shearing coefficient C T 11 À C T 12 becomes zero.S ispol#zovaniem korrel¾cionnogo metoda nesimmetrizovannogo samosoglasovannogo pol¾ dl¾ sil#no angarmoniqeskih kristallov izuqaˇts¾ termodinamiqeska¾ ustojqivost# i mehanizmy ee poteri kristallov s raznymi tipami himiqeskoj sv¾zi. Ispol#zuˇ §e potencialy vzaimodejstvi¾: parnyj potencial Lennard-Dwonsa vmeste s trehqastiqnym potencialom Aksil#roda-Tellera dl¾ prostyh vander-vaal#sovyh kristallov (tverdyj Ar), +ffektivnyj mewionnyj potencial, predlowennyj dl¾ metalla ðNaÞ i potencial Wirifalko dl¾ fulleritov ðC 60 Þ. V pervom i tret#em sluqa¾h GCK rexetka stanovits¾ neustojqivoj iz-za togo, qto izotermiqeskij ob

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Crystal stability, thermal vibration, and vacancies

Cited by 33 publications

References 67 publications

Binary distribution functions of atoms of simple crystals

Binary distribution functions of atoms of simple crystals

Thermodynamics and microstructure of vacancies in rare gas crystals at high temperature

On the Limit of the Thermodynamic Stability of Superheated Crystals and Mechanisms of Its Loss

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