Ab initio simulation of liquid Mo and W near the liquid–gas coexistence curve

Minakov, D. V.; Levashov, P. R.

doi:10.1088/1742-6596/946/1/012093

Cited by 5 publications

(7 citation statements)

References 29 publications

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“…Estimates (3), (4) give P e | crit ≈ 2 GPa. This estimate are few times larger than critical pressure P c ≈ 0.7 GPa [29]. Negative ion pressures P i (ρ, T i ) < 0 are necessary to decrease total pressure to P c .…”

Section: Introduction 2 Thermodynamic Functions Of Molibdenummentioning

confidence: 77%

“…From the comparison with the zero pressure isobar obtained in [29] we find values a and b: G Figure 2. Grüneisen parameter of molybdenum (9) in dependence on the compression x.…”

Section: Thermodynamic Functions Of Molybdenummentioning

confidence: 85%

“…Using ( 3) and ( 4), supposing that the charge Z remains fixed during this range of expansions, and taking Z = 1, we obtain the electron pressure at critical parameters P e | c ≈ 2 GPa. While critical temperature of Mo is 11.8 kK according to [29]. It is slightly higher than the isotherm 104 K. Quantum molecular dynamics (QMD) simulations [29] give unusually large degree of expansion ≈ 6.5 between critical and normal density points.…”

Section: Introduction 2 Thermodynamic Functions Of Molibdenummentioning

confidence: 92%

“…While critical temperature of Mo is 11.8 kK according to [29]. It is slightly higher than the isotherm 104 K. Quantum molecular dynamics (QMD) simulations [29] give unusually large degree of expansion ≈ 6.5 between critical and normal density points. Approximation (1) together with Mie-Grüneisen approach implies that EoS may be split up into three contributions…”

Section: Introduction 2 Thermodynamic Functions Of Molibdenummentioning

confidence: 92%

“…With the help of (10) there are only two free parameters-a and b for the ionic part of energy and pressure. They were calculated to reproduce the zero pressure isobar obtained by the use of quantum molecular dynamics in [29]. Considering the zero pressure isobar, we have P = P i + P e = 0.…”

Section: Thermodynamic Functions Of Molybdenummentioning

confidence: 99%

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Dynamics of supported ultrathin molybdenum films driven by strong short laser impact

Хохлов

Petrov

Inogamov

et al. 2019

J. Phys.: Conf. Ser.

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We consider expansion, break off, and flight of 10 nm molybdenum film deposited onto glass support. These events are initiated by action of subpicosecond laser pulse onto film. Approximations for two-temperature equation of state and electron-ion coupling parameter are developed. Heat conduction is unimportant because film is ultrathin and because radius of a laser beam is rather large ∼ 10 µm (thus lateral thermal spreading is insignificant at the considered time scale). We use two-temperature one-dimensional hydrodynamic code to follow evolution of laser induced flow. Additional code for treating transmission and reflection of a monochromatic electromagnetic wave is developed. It is applied to describe interference between transmitted and reflected waves in the layered structure appearing thanks to laser induced expansion and separation of a film. 1

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Section: Introduction 2 Thermodynamic Functions Of Molibdenummentioning

confidence: 77%

“…From the comparison with the zero pressure isobar obtained in [29] we find values a and b: G Figure 2. Grüneisen parameter of molybdenum (9) in dependence on the compression x.…”

Section: Thermodynamic Functions Of Molybdenummentioning

confidence: 85%

Section: Introduction 2 Thermodynamic Functions Of Molibdenummentioning

confidence: 92%

Section: Introduction 2 Thermodynamic Functions Of Molibdenummentioning

confidence: 92%

Section: Thermodynamic Functions Of Molybdenummentioning

confidence: 99%

See 3 more Smart Citations

Dynamics of supported ultrathin molybdenum films driven by strong short laser impact

Хохлов

Petrov

Inogamov

et al. 2019

J. Phys.: Conf. Ser.

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Using maximum likelihood estimation approach to adjust parameters of multiphase equations of state: Molybdenum as an example

Robert

Dubois

Legrand

2022

Journal of Applied Physics

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We present a promising systematic and quite automated approach for constructing multiphase equation of state (EOS). The maximum-likelihood-estimation, a well-known statistical tool, is applied to tune the EOS model parameters to better agree with a calibration database. To perform that, we use POOH, a newly developed code for constructing sophisticated EOS. The calibration database is made up of a variety of experimental measurements and theoretical data. As statistics is involved, one crucial point is to create a calibration database including error bars. The error bars are routinely defined when experimental data are involved. We discuss how we have introduced this notion for theoretical calculations. Focusing on molybdenum, the calibration database includes isobaric data, isothermal data, density functional theory-calculations of the melt curve, liquid isotherms, and the critical point. We demonstrate the capability of our methodology to adjust model parameters, creating a reliable multiphase EOS [Formula: see text] that fits accurately our calibration database and data not previously considered such as principal and porous Hugoniot.

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A wide-range multiphase equation of state for platinum

El’kin

Mikhaylov

Ovechkin

et al. 2020

J. Phys.: Condens. Matter

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The paper presents a semi-empirical wide-range equation of state (EOS) for platinum with account for melting, evaporation, and ionization. The equation is based on a wide spectrum of experimental and calculation data. Parameters for the EOS were adjusted using a genetic algorithm which proved to perform well for optimizations in big data processing. In the regions where no experimental data were available, we used results of first-principles and average-atom model calculations. The EOS was used to calculate the melting curve of platinum to pressures above 1 TPa, sound velocities along the Hugoniot curve, parameters of melting under shock compression, and parameters of the critical point. An improved model is proposed for the shear modulus in (V, T) coordinates and its variation along the shock adiabat is calculated.

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Ab initio simulation of liquid Mo and W near the liquid–gas coexistence curve

Cited by 5 publications

References 29 publications

Dynamics of supported ultrathin molybdenum films driven by strong short laser impact

Dynamics of supported ultrathin molybdenum films driven by strong short laser impact

Using maximum likelihood estimation approach to adjust parameters of multiphase equations of state: Molybdenum as an example

A wide-range multiphase equation of state for platinum

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