Molecular dynamics simulation of liquid–vapor phase diagrams of metals modeled using modified empirical pair potentials

Ramana, A. Sai Venkata

doi:10.1016/j.fluid.2013.10.051

Cited by 6 publications

(13 citation statements)

References 44 publications

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“…The cold component of specific internal energy matches quite well with data obtained from ab initio calculations [23,24] as shown in fig 1 and 2.…”

Section: Cold Componentsupporting

confidence: 84%

Effect of electrons on equation of state of porous materials

Nayak

2014

Preprint

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A new equation of state (EOS) is developed for porous materials in which contribution of electrons is considered explicitly. This EOS describes anomalous behaviour of hugoniot of porous substances as observed experimentally. Using this EOS, hugoniot of copper and aluminium are evaluated for different porosities and the agreement with experimental data is good. The present EOS is valid over a wide range of porosities (1 to 10). The contribution of electrons is significant for porosity ≥ 2. Also, shock and particle velocity curves obtained using this EOS agree well with experimental data.

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“…The cold component of specific internal energy matches quite well with data obtained from ab initio calculations [23,24] as shown in fig 1 and 2.…”

Section: Cold Componentsupporting

confidence: 84%

Effect of electrons on equation of state of porous materials

Nayak

2014

Preprint

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“…The critical point parameters we have obtained, via Maxwell's construction, (ρ c = 2.246 g/cm 3 , T c = 8345 K, and P c = 0.8935 GPa) are very well within the range quoted in the literature [41]. The phase diagram (curve-1) is shown in Figure 9A, and compared with simulation data (filled circles) [42]. These data were obtained via molecular dynamics simulations using an effective pair potential deduced from DFT calculations of energy-volume curve in the compressed and expanded volume regions.…”

Section: Applicationssupporting

confidence: 74%

“…Furthermore, we find that the heat of fusion to be added at the melting point is about 225 kJ/kg, in good agreement with the experimental value of 205 kJ/kg. [42]. The spinodal line (curve-2) and the diameter (curve-3) are also shown.…”

Section: Applicationsmentioning

confidence: 98%

An Equation of State for Metals at High Temperature and Pressure in Compressed and Expanded Volume Regions

Menon¹,

Nayak

2019

Condensed Matter

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A simple equation of state model for metals at high temperature and pressure is described. The model consists of zero-temperature isotherm, thermal ionic components, and thermal electronic components, and is applicable in compressed as well as expanded volume regions. The three components of the model, together with appropriate correction terms, are described in detail using Cu as a prototype example. Shock wave Hugoniot, critical point parameters, liquid–vapor phase diagram, isobaric expansion, etc., are evaluated and compared with experimental data for Cu. The semianalytical model is expected to be useful to prepare extended tables for use in hydrodynamics calculations in high-energy-density physics.

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“…These are particularly challenging to investigate and require special experimental techniques like the ”exploding-wire” technique. , As a result, the extrapolations from the experimental data exhibit large variations. ,− For instance, estimates for the critical temperature of Al vary from around T c = 5500 K to T c = 9600 K . Similarly for Cu, the estimated critical temperatures range from 5100 to 8900 K. , To bridge this gap in knowledge, recent work has led to the determination of the critical properties from low temperature liquid data. These studies either used a power series law for the diameter or a new symmetrized equation for the vapor liquid coexistence curve. − …”

Section: Introductionmentioning

confidence: 99%

Scaling Laws and Critical Properties for fcc and hcp Metals

2016

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The determination of the critical parameters of metals has remained particularly challenging both experimentally, because of the very large temperatures involved, and theoretically, because of the many-body interactions that take place in metals. Moreover, experiments have shown that these systems exhibit an unusually strong asymmetry of their binodal. Recent theoretical work has led to new similarity laws, based on the calculation of the Zeno line and of the underlying Boyle parameters, which provided results for the critical properties of atomic and molecular systems in excellent agreement with experiments. Using the recently developed expanded Wang-Landau (EWL) simulation method, we evaluate the grand-canonical partition function, over a wide range of conditions, for 11 fcc and hcp metals (Ag, Al, Au, Be, Cu, Ir, Ni, Pb, Pd, Pt, and Rh), modeled with a many-body interaction potential. This allows us to calculate the binodal, Zeno line, and Boyle parameters and, in turn, obtain the critical properties for these systems. We also propose two scaling laws for the enthalpy and entropy of vaporization, and identify critical exponents of 0.4 and 1.22 for these two laws, respectively.

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Molecular dynamics simulation of liquid–vapor phase diagrams of metals modeled using modified empirical pair potentials

Cited by 6 publications

References 44 publications

Effect of electrons on equation of state of porous materials

Effect of electrons on equation of state of porous materials

An Equation of State for Metals at High Temperature and Pressure in Compressed and Expanded Volume Regions

Scaling Laws and Critical Properties for fcc and hcp Metals

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