Molecular dynamics of liquid lead near its melting point

Хуснутдинов, Р. М.; Мокшин, А. В.; Yul'met'ev, R. M.

doi:10.1134/s1063776109030066

Cited by 16 publications

(7 citation statements)

References 35 publications

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“…For the Zr 50 Cu 40 Ag 10 -system, the calculated value of the fragility index is m = 64±4, which is in a good agreement with the experimental data for the Zr-Cu-based metallic glasses (see Table I). The elastic characteristics and the velocities of the longitudinal and transverse ultrasonic waves for an isotropic medium are related by the expressions [14][15][16]…”

Section: Resultsmentioning

confidence: 99%

Elastic Properties and Glass Forming Ability of the Zr50Cu40Ag10 Metallic Alloy

Khusnutdinoff

Мокшин

2020

SSP

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The elastic properties of the Zr50Cu40Ag10 metallic alloy, such as the bulk modulus B, the shear modulus G, the Young’s modulus E and the Poisson’s ratio σ, are investigated by molecular dynamics simulation in the temperature range T=250–2000 K and at an external pressure of p=1.0 bar. It is shown that the liquid–glass transition is accompanied by a considerable increase in the shear modulus G and the Young’s modulus E (by more than 50%). The temperature dependence of the Poisson’s ratio exhibits a sharp fall from typical values for metals of approximately 0.32–0.33 to low values (close to zero), which are characteristic for brittle bulk metallic glasses. Non-monotonic temperature dependence of the longitudinal and transverse sound velocity near the liquid-glass transition is also observed. The glass forming ability of the alloy is evaluated in terms of the fragility index m. Its value is m≈64 for the Zr50Cu40Ag10 metallic glass, which is in a good agreement with the experimental data for the Zr-based metallic glasses.

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Section: Resultsmentioning

confidence: 99%

Elastic Properties and Glass Forming Ability of the Zr50Cu40Ag10 Metallic Alloy

Khusnutdinoff

Мокшин

2020

SSP

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“…Within such the ranges, the description of the proper dynamics is relevant if it is performed in terms of two-, three-and four-particle distribution functions, which are contained in the first four frequency parameters, ∆ ν , ν = 1, 2, 3, 4. Moreover, the treatment of experimental I(k, ω)-data of inelastic X-ray scattering [30] as well as the numerical molecular dynamics simulations results for liquid alkali metals near melting [23,31,32] indicate that there is the correspondence for this range of wave number:…”

Section: Microscopic Dynamics At Wave Numbers K ≤ Kmmentioning

confidence: 97%

“…Moreover, the treatment of experimental I(k, ω)-data of inelastic X-ray scattering [30] as well as the numerical molecular dynamics simulations results for liquid alkali metals near melting [23,31,32] indicate that there is the correspondence for this range of wave number:…”

Section: Microscopic Dynamics At Wave Numbers K ≤ Kmmentioning

confidence: 97%

“…Other case with this relaxation is the dynamics of the one-dimensional XY-model at T → ∞ [24]. The exact correspondence between the frequency parameters [given by relations (31)] indicates on the possibility to study quantitatively the deviation from the Gaussian relaxation by means of the simple comparison of the parameters ∆ ν 's:…”

Section: A Gaussian Relaxationmentioning

confidence: 99%

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Relaxation Processes in Many Particle Systems -- Recurrence Relations Approach

Мокшин¹

2013

DNC

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The general scheme for the treatment of relaxation processes and temporal autocorrelations of dynamical variables for many particle systems is presented in framework of the recurrence relations approach. The time autocorrelation functions and/or their spectral characteristics, which are measurable experimentally (for example, due to spectroscopy techniques) and accessible from particle dynamics simulations, can be found by means of this approach, the main idea of which is the estimation of the so-called frequency parameters. Model cases with the exact and approximative solutions are given and discussed. I. INTRODUCTIONRelaxation processes, which emerge in many particle systems, are characterized by highly nontrivial features even for the cases of the well-known simplified models [1]. So, for example, the ideal gas dynamics at the drive by external fields exhibit the non-Markovian (memory) effects [2] as well as the manifestations of anomalous transport [3], whilst the chain of coupled harmonic oscillators can display the nonlinear dynamics [4] with stochastic resonance peculiarities [5]. At the presence of complicated fields of interactions in many particle systems together with structural disorder and intricate spatiotemporal correlations allows one to recognize these as the complex systems. Thus, dense liquids, structural and spin glasses, foams, emulsions and colloidal gels are the typical examples of the physical complex systems, which combine the complicated dynamics together with the structural inhomogeneity [6].From theoretical standpoint, the description of many particle dynamics reduces oneself into a unified fashion at the applying the mathematical language of the distributions, the correlation and relaxation functions, as well as the Green functions, that provide a statistical treatment to some extent. Berne and Harp marked the significance of time correlation functions in the consideration of dynamic processes by the phrase [7]: ". . . time correlation functions have done for the theory of time-dependent processes what the partitions functions have done for the equilibrium theory. The time-dependent problem has became well defined . . . ". These enthusiastic words become more clear and accepted, if one takes into account that the correlation functions appear to be directly related with the experimentally measured quantities due to Kubo's linear response theory [8] as well as by means of nonlinear response approach [9], which obtained recently a rapid development. Importantly, the time correlation functions are associated with the concrete relaxation processes and, thereby, provide the information about the proper relaxation time scales [2]. Moreover, these functions can be applied to estimate quantitatively and simply the so-called memory effects in many particle system dynamics [2], the dynamical heterogeneity effects in particle movements [10] and the breakdown of system ergodicity [11].Historically, the formulation of fluctuation-dissipation theorem [12] and the Zwanzig-Mori's projection operator f...

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“…Here, ϕ(r) is the pair potential of interparticle interaction, and F (ρ) is the embedded function, which effectively takes into account multiparticle correlations via the electron density ρ i of the ith atom. The supercooled cobalt melt was obtained by rapid cooling of the equilibrium melt (at 2000 K) at a cooling rate of γ = 10 12 K/s [29]. Integration of the equations of motion was carried out according to the Verlet velocity algorithm with a time step of τ = 10 −15 s [30].…”

Section: Simulationmentioning

confidence: 99%

Viscosity of Cobalt Melt: Experiment, Simulation, and Theory

et al. 2018

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The results of experimental measurements, molecular dynamics simulation, and theoretical calculations of the viscosity of a cobalt melt in a temperature range of 1400 − 2000 K at a pressure p = 1.5 bar corresponding to an overcooled melt at temperatures of 1400 − 1768 K and an equilibrium melt with temperatures from the range 1768 − 2000 K are presented. Theoretical expressions for the spectral density of the time-dependent correlation function of the stress tensorS(ω) and kinematic viscosity ν determined from the frequency and thermodynamic parameters of the system are obtained. The temperature dependences of the kinematic viscosity for the cobalt melt are determined experimentally by the torsional oscillation method; numerically, based on molecular simulation data with the EAM potential via subsequent analysis of the time correlation functions of the transverse current in the framework of generalized hydrodynamics; and by the integral Kubo-Green relation;they were also determined theoretically with the Zwanzig-Mori memory functions formalism using a self-consistent approach. Good agreement was found between the results of theoretical calculations for the temperature dependence of the kinematic viscosity of the cobalt melt using experimental data and the molecular dynamics simulation results. From an analysis of the temperature dependence of the viscosity, we obtain an activation energy of E = (5.38 ± 0.02) × 10 −20 J.

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Molecular dynamics of liquid lead near its melting point

Cited by 16 publications

References 35 publications

Elastic Properties and Glass Forming Ability of the Zr<sub>50</sub>Cu<sub>40</sub>Ag<sub>10</sub> Metallic Alloy

Elastic Properties and Glass Forming Ability of the Zr<sub>50</sub>Cu<sub>40</sub>Ag<sub>10</sub> Metallic Alloy

Relaxation Processes in Many Particle Systems -- Recurrence Relations Approach

Viscosity of Cobalt Melt: Experiment, Simulation, and Theory

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