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1.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Mechanical instability and nucleation in a Lennard-Jones fcc crystal at limiting stretching [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Chemical Physics Letters. - 2016. - Vol. 643. - С. 6-9. - Bibliogr. : p. 8-9 (38 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ACTIVATION MECHANISMS -- CRITICAL NUCLEI -- CRYSTAL PHASE
Аннотация: The method of molecular dynamics simulation has been used to investigate the mechanism of phase decay of a Lennard-Jones fcc crystal close to the boundary of a'ideal strength'. The attainability of states where the isothermal bulk modulus KT = ρ(∂p/∂ρ)T = 0 and KT < 0 has been demonstrated at negative pressures. It has been shown that the decay of the crystal phase proceeds by different activation mechanisms: (i) by the formation of voids at temperatures below that of the endpoint of the melting line and (ii) by liquid-phase critical nuclei formation above this temperature

\\\\expert2\\nbo\\Chemical Physics Letters\\2016, v. 643, p. 6-9.pdf
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2.
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   B 16

    Baidakov, V. G.
    Mechanical instability and nucleation in a Lennard-Jones fcc crystal at limiting stretching [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Chemical Physics Letters. - 2016. - Vol. 643. - С. 6-9. - Bibliogr. : p. 8-9 (38 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ACTIVATION MECHANISMS -- CRITICAL NUCLEI -- CRYSTAL PHASE
Аннотация: The method of molecular dynamics simulation has been used to investigate the mechanism of phase decay of a Lennard-Jones fcc crystal close to the boundary of a'ideal strength'. The attainability of states where the isothermal bulk modulus KT = ρ(∂p/∂ρ)T = 0 and KT < 0 has been demonstrated at negative pressures. It has been shown that the decay of the crystal phase proceeds by different activation mechanisms: (i) by the formation of voids at temperatures below that of the endpoint of the melting line and (ii) by liquid-phase critical nuclei formation above this temperature

\\\\expert2\\nbo\\Chemical Physics Letters\\2016, v. 643, p. 6-9.pdf
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3.
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   K 25

    Kaverin, A. M.
    Attainable superheating of the oxygen-nitrogen-helium solutions [Electronic resource] / A. M. Kaverin, V. N. Andbaeva, V. G. Baidakov // Thermophysics and Aeromtchanics. - 2015. - Vol. 22, № 1. - С. 85-94. - Bibliogr. : p. 94 (19 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ADDITIVE APPROXIMATION -- SOLUTIONS -- HOMOGENEOUS NUCLEATION
Аннотация: Method of measuring the lifetime of the superheated liquid was used to determine temperatures of the limit superheating of the solution of oxygen-nitrogen-helium. The method of calculating the properties of this solution (temperature of limit superheating, saturated vapor pressure, and density) based on the data on the properties of solutions of oxygen-helium and nitrogen-helium was proposed. The surface tension of the solution of oxygen-nitrogen-helium was determined in a special experimen

\\\\expert2\\nbo\\Thermophysics and Aeromechanics\\2015, V. 22, N 1. P. 85-94.pdf
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4.
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   B 16

    Baidakov, V. G.
    Nucleation in ethane-nitrogen solutions. I. Homogeneous nucleation [Electronic resource] / V. G. Baidakov, A. S. Pankov // International Journal of Heat and Mass Transfer. - 2015. - Vol. 86. - С. 930-935. - Bibliogr. : p. 935 (32 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CLASSICAL NUCLEATION THEORY -- METHOD OF LIFETIME MEASUREMENT -- ETHANE-NITROGEN SOLUTION
Аннотация: The method of lifetime measurement is used to investigate the kinetics of spontaneous boiling-up of ethane-nitrogen solutions. Superheating temperatures Tn of solutions have been determined in experiments at pressure p = 1.0, 1.6 MPa and nitrogen concentration in ethane x = 0.5, 1.5 mol% in the nucleation rate range J = 1 × 104-2 × 108 s-1 m-3. At J > 3 × 106 s-1 m-3 one can observe a satisfactory agreement between experimental data and homogeneous nucleation theory with respect to the temperature dependence of the nucleation rate and a systematic disagreement in the superheating temperature. At x = 0.5 mol% attainable superheating temperatures achieved by experiment coincide within the experimental error with theoretical values, and at x = 1.5 mol% exceed them by approximately 1.7 K. It is shown that one possible reason of such "excess superheating" of a solution beyond the theoretical value of Tn may be the absence of adsorption equilibrium at the critical bubble-ambient solution interface

\\\\expert2\\nbo\\International Journal of Heat and Mass Transfer\\2015, v. 86, p.930-935.pdf
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5.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Nucleation in ethane–nitrogen solutions. II. Heterogeneous and initiated nucleation [Electronic resource] / V. G. Baidakov, A. S. Pankov // International Journal of Heat and Mass Transfer. - 2015. - Vol. 86. - С. 936-942. - Bibliogr. : p. 942 (18 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
NUCLEATION -- METHOD OF CONTINUOUS PRESSURE LOWERING -- HETEROGENEOUS NUCLEATION -- SUPERHEATING
Аннотация: The method of continuous pressure decrease has been used to investigate limiting (attainable) stretches of ethane–nitrogen solutions. Experiments were conducted at temperatures of 260, 266, 270, and 276 K and at nitrogen concentrations in the solution of 0.5 and 1.5 mol%. Pressure decrease rates were taken in the range 0.01–0.1 MPa/s. Distribution functions of liquid boiling-up events in dependence on pressure have been obtained allowing one to determine the most probable (attainable) pressures of liquid boiling-up and the nucleation rate. The results are interpreted in terms of nucleation thermodynamics and kinetics in liquids on a solid surface containing inclusions that initiate the boiling-up processes. It is shown that for realizing homogeneous nucleation it is not necessarily required that the wettability is close to the ideal one. The reasons for the discrepancy between experimental data and predictions of homogeneous nucleation theory at nucleation rates J < 3 × 106 s−1 m−3 are discussed.

\\\\expert2\\nbo\\International Journal of Heat and Mass Transfer\\2015, v. 86, p.936-942.pdf
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6.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Surface tension of dimethyl ether in the temperature range 120–214 K [Electronic resource] / V. G. Baidakov, A. M. Kaverin, K. A. Grishina // Russian Journal of Physical Chemistry A. - 2015. - Vol. 89, № 5. - С. 782-785. - Bibliogr. : p. 785 (14 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CAPILLARY CONSTANT -- DIMETHYL ETHER -- SURFACE TENSION
Аннотация: The capillary constant a 2 was measured by the differential capillary method of surface tension measurement. The surface tension σ of dimethyl ether was calculated. The experiments were performed both above the triple point temperature (T t = 131.66 K) and below it in the range in which the coexisting liquid and gas are metastable. Equations that approximate the temperature dependences of a 2 and σ were suggested. The excess surface entropy and energy were determined. The surface entropy had a maximum at T ≈ 190 K.

\\\\expert2\\nbo\\Russian Journal of Physical Chemistry A, Focus on Chemistry\\2015, V.89, N 1, p.782-785.pdf
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7.
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   B 16

    Baidakov, V. G.
    Surface tension of cavitation pockets according to data of computer simulation of nucleation in a stretched fluid [Electronic resource] / V. G. Baidakov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2015. - Vol. 77, № 2. - С. 119-124. - Bibliogr. : p. 124 (40 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRITICAL CAVITATION POCKETS -- lENNARD-JONES FLUID
Аннотация: Surface tension γ and effective radius R of critical cavitation pockets in a stretched Lennard-Jones fluid have been determined from the data on pocket formation work W *. The W * value has been calculated in terms of the stationary homogeneous nucleation theory from the results of molecular dynamics simulation of the parameters of cavitation process in a range of reduced temperatures T* = k B T/ɛ = 0.35–0.8. The calculated data have been approximated by the extended Tolman equation, which, in addition to linear correction (∼δ∞/R), takes into account the quadratic correction (∼l 2/R 2) for curvature to the surface tension of a critical pocket. It has been shown that parameter δ∞ is negative and amounts to a few tenths of an atom diameter, with the value of l being substantially dependent on temperature and reaching the diameter of a Lennard-Jones atom at the upper boundary of the considered temperature range.

\\\\expert2\\nbo\\Colloid Journal\\2015, V.77, N2,119.pdf
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8.
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   B 16

    Baidakov, V. G.
    Nucleation of liquid droplets and voids in a stretched Lennard-Jones fcc crystal [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Journal of Chemical Physics. - 2015. - Vol. 143, № 12. - С. 124501/1-124501/11
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS SIMULATION -- METASTABLE LENNARD-JONES
Аннотация: The method of molecular dynamics simulation has been used to investigate the phase decay of a metastable Lennard-Jones face-centered cubic crystal at positive and negative pressures. It is shown that at high degrees of metastability, crystal decay proceeds through the spontaneous formation and growth of new-phase nuclei. It has been found that there exists a certain boundary temperature. Below this temperature, the crystal phase disintegrates as the result of formation of voids, and above, as a result of formation of liquid droplets. The boundary temperature corresponds to the temperature of cessation of a crystal–liquid phase equilibrium when the melting line comes in contact with the spinodal of the stretched liquid. The results of the simulations are interpreted in the framework of classical nucleation theory. The thermodynamics of phase transitions in solids has been examined with allowance for the elastic energy of stresses arising owing to the difference in the densities of the initial and the forming phases. As a result of the action of elastic forces, at negative pressures, the boundary of the limiting superheating (stretching) of a crystal approaches the spinodal, on which the isothermal bulk modulus of dilatation becomes equal to zero. At the boundary of the limiting superheating (stretching), the shape of liquid droplets and voids is close to the spherical one

\\\\expert2\\nbo\\Journal of Chemical Physics\\2015, v.143, p.124501.pdf
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9.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Nucleation in ethane-nitrogen solutions. I. Homogeneous nucleation [Electronic resource] / V. G. Baidakov, A. S. Pankov // International Journal of Heat and Mass Transfer. - 2015. - Vol. 86. - С. 930-935. - Bibliogr. : p. 935 (32 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CLASSICAL NUCLEATION THEORY -- METHOD OF LIFETIME MEASUREMENT -- ETHANE-NITROGEN SOLUTION
Аннотация: The method of lifetime measurement is used to investigate the kinetics of spontaneous boiling-up of ethane-nitrogen solutions. Superheating temperatures Tn of solutions have been determined in experiments at pressure p = 1.0, 1.6 MPa and nitrogen concentration in ethane x = 0.5, 1.5 mol% in the nucleation rate range J = 1 × 104-2 × 108 s-1 m-3. At J > 3 × 106 s-1 m-3 one can observe a satisfactory agreement between experimental data and homogeneous nucleation theory with respect to the temperature dependence of the nucleation rate and a systematic disagreement in the superheating temperature. At x = 0.5 mol% attainable superheating temperatures achieved by experiment coincide within the experimental error with theoretical values, and at x = 1.5 mol% exceed them by approximately 1.7 K. It is shown that one possible reason of such "excess superheating" of a solution beyond the theoretical value of Tn may be the absence of adsorption equilibrium at the critical bubble-ambient solution interface

\\\\expert2\\nbo\\International Journal of Heat and Mass Transfer\\2015, v. 86, p.930-935.pdf
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10.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Surface tension of cavitation pockets according to data of computer simulation of nucleation in a stretched fluid [Electronic resource] / V. G. Baidakov // Colloid Journal (Translation of Kolloidnyi Zhurnal). - 2015. - Vol. 77, № 2. - С. 119-124. - Bibliogr. : p. 124 (40 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CRITICAL CAVITATION POCKETS -- lENNARD-JONES FLUID
Аннотация: Surface tension γ and effective radius R of critical cavitation pockets in a stretched Lennard-Jones fluid have been determined from the data on pocket formation work W *. The W * value has been calculated in terms of the stationary homogeneous nucleation theory from the results of molecular dynamics simulation of the parameters of cavitation process in a range of reduced temperatures T* = k B T/ɛ = 0.35–0.8. The calculated data have been approximated by the extended Tolman equation, which, in addition to linear correction (∼δ∞/R), takes into account the quadratic correction (∼l 2/R 2) for curvature to the surface tension of a critical pocket. It has been shown that parameter δ∞ is negative and amounts to a few tenths of an atom diameter, with the value of l being substantially dependent on temperature and reaching the diameter of a Lennard-Jones atom at the upper boundary of the considered temperature range.

\\\\expert2\\nbo\\Colloid Journal\\2015, V.77, N2,119.pdf
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11.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Nucleation of liquid droplets and voids in a stretched Lennard-Jones fcc crystal [Electronic resource] / V. G. Baidakov, A. O. Tipeev // Journal of Chemical Physics. - 2015. - Vol. 143, № 12. - С. 124501/1-124501/11
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS SIMULATION -- METASTABLE LENNARD-JONES
Аннотация: The method of molecular dynamics simulation has been used to investigate the phase decay of a metastable Lennard-Jones face-centered cubic crystal at positive and negative pressures. It is shown that at high degrees of metastability, crystal decay proceeds through the spontaneous formation and growth of new-phase nuclei. It has been found that there exists a certain boundary temperature. Below this temperature, the crystal phase disintegrates as the result of formation of voids, and above, as a result of formation of liquid droplets. The boundary temperature corresponds to the temperature of cessation of a crystal–liquid phase equilibrium when the melting line comes in contact with the spinodal of the stretched liquid. The results of the simulations are interpreted in the framework of classical nucleation theory. The thermodynamics of phase transitions in solids has been examined with allowance for the elastic energy of stresses arising owing to the difference in the densities of the initial and the forming phases. As a result of the action of elastic forces, at negative pressures, the boundary of the limiting superheating (stretching) of a crystal approaches the spinodal, on which the isothermal bulk modulus of dilatation becomes equal to zero. At the boundary of the limiting superheating (stretching), the shape of liquid droplets and voids is close to the spherical one

\\\\expert2\\nbo\\Journal of Chemical Physics\\2015, v.143, p.124501.pdf
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12.
Инвентарный номер: нет.
   
   K 25

    Kaverin, A. M.
    Attainable superheating of the oxygen-nitrogen-helium solutions [Electronic resource] / A. M. Kaverin, V. N. Andbaeva, V. G. Baidakov // Thermophysics and Aeromtchanics. - 2015. - Vol. 22, № 1. - С. 85-94. - Bibliogr. : p. 94 (19 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
ADDITIVE APPROXIMATION -- SOLUTIONS -- HOMOGENEOUS NUCLEATION
Аннотация: Method of measuring the lifetime of the superheated liquid was used to determine temperatures of the limit superheating of the solution of oxygen-nitrogen-helium. The method of calculating the properties of this solution (temperature of limit superheating, saturated vapor pressure, and density) based on the data on the properties of solutions of oxygen-helium and nitrogen-helium was proposed. The surface tension of the solution of oxygen-nitrogen-helium was determined in a special experimen

\\\\expert2\\nbo\\Thermophysics and Aeromechanics\\2015, V. 22, N 1. P. 85-94.pdf
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13.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Surface tension of dimethyl ether in the temperature range 120–214 K [Electronic resource] / V. G. Baidakov, A. M. Kaverin, K. A. Grishina // Russian Journal of Physical Chemistry A. - 2015. - Vol. 89, № 5. - С. 782-785. - Bibliogr. : p. 785 (14 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
CAPILLARY CONSTANT -- DIMETHYL ETHER -- SURFACE TENSION
Аннотация: The capillary constant a 2 was measured by the differential capillary method of surface tension measurement. The surface tension σ of dimethyl ether was calculated. The experiments were performed both above the triple point temperature (T t = 131.66 K) and below it in the range in which the coexisting liquid and gas are metastable. Equations that approximate the temperature dependences of a 2 and σ were suggested. The excess surface entropy and energy were determined. The surface entropy had a maximum at T ≈ 190 K.

\\\\expert2\\nbo\\Russian Journal of Physical Chemistry A, Focus on Chemistry\\2015, V.89, N 1, p.782-785.pdf
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14.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Nucleation in ethane–nitrogen solutions. II. Heterogeneous and initiated nucleation [Electronic resource] / V. G. Baidakov, A. S. Pankov // International Journal of Heat and Mass Transfer. - 2015. - Vol. 86. - С. 936-942. - Bibliogr. : p. 942 (18 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
NUCLEATION -- METHOD OF CONTINUOUS PRESSURE LOWERING -- HETEROGENEOUS NUCLEATION -- SUPERHEATING
Аннотация: The method of continuous pressure decrease has been used to investigate limiting (attainable) stretches of ethane–nitrogen solutions. Experiments were conducted at temperatures of 260, 266, 270, and 276 K and at nitrogen concentrations in the solution of 0.5 and 1.5 mol%. Pressure decrease rates were taken in the range 0.01–0.1 MPa/s. Distribution functions of liquid boiling-up events in dependence on pressure have been obtained allowing one to determine the most probable (attainable) pressures of liquid boiling-up and the nucleation rate. The results are interpreted in terms of nucleation thermodynamics and kinetics in liquids on a solid surface containing inclusions that initiate the boiling-up processes. It is shown that for realizing homogeneous nucleation it is not necessarily required that the wettability is close to the ideal one. The reasons for the discrepancy between experimental data and predictions of homogeneous nucleation theory at nucleation rates J < 3 × 106 s−1 m−3 are discussed.

\\\\expert2\\nbo\\International Journal of Heat and Mass Transfer\\2015, v. 86, p.936-942.pdf
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15.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Metastable Lennard-Jones fluids. II. Thermal conductivity / V. G. Baidakov, S. P. Protsenko // Journal of Chemical Physics. - 2014. - Vol.140, №21. - С. 214506. - Bibliogr. : p. 214506 (44 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS -- LENNARD-JONES LIQUID
Аннотация: The method of equilibrium molecular dynamics with the use of the Green-Kubo formalism has been used to calculate the thermal conductivity λ in stable and metastable regions of a Lennard-Jones fluid. Calculations have been made in the range of reduced temperatures 0.4 ≤ T* = k BT/ε ≤ 2.0 and densities 0.01 ≤ ρ* = ρσ3 ≤ 1.2 on 15 isotherms for 234 states, 130 of which refer to metastable regions: superheated and supercooled liquids, supersaturated vapor. Equations have been built up which describe the dependence of the regular part of the thermal conductivity on temperature and density, and also on temperature and pressure. It has been found that in (p, T) variables in the region of a liquid-gas phase transition a family of lines of constant value of excess thermal conductivity Δλ = λ - λ0, where λ0 is the thermal conductivity of a dilute gas, has an envelope which coincides with the spinodal. Thus, at the approach to the spinodal of a superheated liquid and supersaturated vapor (∂Δλ /∂p)T → ∞, (∂Δλ/∂T) p → ∞.

\\\\expert2\\nbo\\Journal of Chemical Physics\\2014, v.140, p.214506.pdf
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16.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Spontaneous cavitation in a Lennard-Jones liquid at negative pressures [Electronic resource] / V. G. Baidakov, K. S. Bobrov // Journal of Chemical Physics. - 2014. - Vol.140, №18. - С. 184506. - Bibliogr. : p. 184506 (65 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS -- LENNARD-JONES LIQUID -- NEGATIVE PRESSURES
Аннотация: We report a molecular dynamics (MD) study of homogeneous bubble nucleation in a Lennard-Jones liquid under a negative pressure (cavitation). The rate of bubble nucleation has been determined in the range 2×10- 9
\\\\expert2\\nbo\\Journal of Chemical Physics\\2014, v.140, p.184506.pdf
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17.
Инвентарный номер: нет.
   
   V 76

   
    Vitrification of liquid inclusions in hcp 3He-4He crystal: The role of an intermediate bcc phase [Electronic resource] / N. P. Mikhin, A. P. Birchenko, A. P. Neoneta, E. Y. Rudavskii, V. G. Baidakov // Journal of Low Temperature Physics. - 2014. - Vol.175, № 1-2. - 154-159. . - Bibliogr. : p. 159 (11 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
NMR -- RELAXATION TIMES -- SOLID HELIUM
Аннотация: The phase structure of the rapidly quenched solid helium samples is studied by the NMR technique in dilute 3He-4He mixtures at 1.35-1.8 K. The pulse NMR method is used to measure the spin-lattice and spin-spin relaxation times for all coexisting phases. An additional spin-lattice relaxation process is found just before vitrification of the liquid inclusions in hcp matrix. The relaxation rate of the new process coincides with that of bcc solid. It has been found that the new relaxation process is observed only in the temperature region of the phase diagram where an equilibrium bcc phase exists. After the liquid inclusions vitrification has been completed, the contribution from the bcc phase is not detected. The spin-lattice relaxation times in all of coexisting phases are discussed

\\\\expert2\\nbo\\Journal of Low Temperature Physics\\2014, v.175, p. 154-159.pdf
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18.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Metastable Lennard-Jones fluids. III. Bulk viscosity [Electronic resource] / V. G. Baidakov, S. P. Protsenko // Journal of Chemical Physics. - 2014. - Vol. 141, № 11. - С. 114503. - Библиогр.: с. 114503 (35 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
LIQUIDS -- THERMAL CONDUCTIVITY OF GASES -- MOLECULAR DYNAMICS
Аннотация: The method of equilibrium molecular-dynamics simulation in combination with the Green-Kubo formula has been used to calculate the bulk viscosity of a Lennard-Jones fluid. Calculations have been made at temperatures 0.4 ≤ kBT/ε ≤ 2.0 and densities 0.0075 ≤ ρσ3≤ 1.2 at 116 stable and 106 metastable states of liquid and gas. The depth of penetration into the region of metastable states was limited by spontaneous nucleation. In the region of stable states the data obtained are compared with the results of previous investigations. It has been established that the system transition across the lines of liquid-gas and liquid-crystal phase equilibrium and penetration into the metastable regions of liquid and gas are connected with increasing bulk viscosity. The behavior of bulk viscosity close to the spinodal of a superheated liquid and supersaturated vapor is discussed

\\\\expert2\\nbo\\Journal of Chemical Physics\\2014, v.140, p.114503.pdf
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19.
Инвентарный номер: нет.
   
   E 93

   
    Evaluation of metastable region boundaries for liquid and solid states in MD simulations [Electronic resource] / G. V. Ionov, V. V. Dremov, A. V. Karavaev, S. P. Protsenko, V. G. Baidakov, A. O. Tipeev // Journal of Physics : Condensed Matter. - 2014. - Vol.500, №17. - Article number 172004. - Bibliogr. : (6 ref)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
DIFFUSION -- DYNAMIC LOADS -- LIQUIDS
Аннотация: An automatic method based on MD simulations was developed for detecting and tracing the boundaries of metastable states of superheated crystal and supercooled liquid. The main criterion of the detection of early nucleation of new phase is the self-diffusion coefficient temperature dependence. The scanning for nucleation events is performed at continuous temperature change. The set of independent nucleation events at a given pressure allows evaluation of temperature dependence of specific nucleation frequency. The collection of a large number of these calculations allows accurate approximation of pressure and temperature dependence of the specific nucleation frequency in both directions between phases. This dependence allows estimating the behavior of the free energy in the region between superheating and supercooling curves. In addition, dependence of nucleation frequency on pressure and temperature provides an opportunity to integrate the probability of nucleation under dynamic loading and subsequent release and thus to determine the likelihood of the crystallization and melting. The technique was applied to tin. MD simulation was carried out with the help of the EAM interatomic potential, well reproducing the properties of BCC phase.

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20.
Инвентарный номер: нет.
   
   B 16

    Baidakov, V. G.
    Spontaneous cavitation in a Lennard-Jones liquid at negative pressures [Electronic resource] / V. G. Baidakov, K. S. Bobrov // Journal of Chemical Physics. - 2014. - Vol.140, №18. - С. 184506. - Bibliogr. : p. 184506 (65 ref.)
ББК 53
Рубрики: ФИЗИКА
Кл.слова (ненормированные):
MOLECULAR DYNAMICS -- LENNARD-JONES LIQUID -- NEGATIVE PRESSURES
Аннотация: We report a molecular dynamics (MD) study of homogeneous bubble nucleation in a Lennard-Jones liquid under a negative pressure (cavitation). The rate of bubble nucleation has been determined in the range 2×10- 9
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