scholarly journals Atomistic modeling of the parameters of the critical region of gold using the liquid-vapor coexistence curve

2021 ◽  
pp. 1-16
Author(s):  
Vladimir Ivanovich Mazhukin ◽  
Olga Nikolaevna Koroleva ◽  
Mikhail Mikhailovich Demin ◽  
Anna Andreevna Aleksashkina
Keyword(s):  
Critical Region ◽  
Md Simulation ◽  
Critical Density ◽  
Coexistence Curve ◽  
Critical Parameters ◽  
Atomistic Modeling ◽  
Embedded Atom ◽  
Rectilinear Diameter ◽  
Average Cluster ◽  
Liquid Vapor

The liquid-vapor coexistence curve for gold was obtained by molecular dynamics (MD) modeling and the critical parameters were determined: temperature, density and pressure. The interaction potential of particles of the “embedded atom” family EAM is used. The critical temperature Tcr was determined from the results of MD simulation using the method of the average cluster size in the critical region. To clarify the value of the critical density, the empirical rule of the rectilinear diameter was used. The comparison of the simulation results of this work with the results of the assessment of the critical parameters of gold by other authors using different approaches.

scholarly journals Atomistic modeling of the critical region of copper using a liquid-vapor coexistence curve

2019 ◽  
Vol 46 ◽  
pp. 61-71 ◽  
Author(s):  
Mikhail Mikhailovich Demin ◽  
◽  
Olga Nikolaevna Koroleva ◽  
Aleksander Victorovich Shapranov ◽  
Anna Andreevna Aleksashkina ◽  
...  
Keyword(s):  
Critical Region ◽  
Coexistence Curve ◽  
Atomistic Modeling ◽  
Liquid Vapor

scholarly journals Atomistic modeling of the critical region of copper using a liquid-vapor coexistence curve

2019 ◽  
Vol 46 ◽  
pp. 61-71
Author(s):  
Mikhail Mikhailovich Demin ◽  
◽  
Olga Nikolaevna Koroleva ◽  
Aleksander Victorovich Shapranov ◽  
Anna Andreevna Aleksashkina ◽  
...  
Keyword(s):  
Critical Region ◽  
Coexistence Curve ◽  
Atomistic Modeling ◽  
Liquid Vapor

ON THE LIQUID–VAPOR COEXISTENCE CURVE OF XENON IN THE REGION OF THE CRITICAL TEMPERATURE

1952 ◽  
Vol 30 (5) ◽  
pp. 422-437 ◽  
Author(s):  
M. A. Weinberger ◽  
W. G. Schneider
Keyword(s):  
Critical Temperature ◽  
Critical Region ◽  
Van Der Waals ◽  
Coexistence Curve ◽  
Packing Materials ◽  
Critical Data ◽  
Van Der Waals Theory ◽  
Liquid Vapor

The liquid–vapor coexistence curves of very pure xenon have been determined in bombs of vertical lengths 1.2 cm. and 19 cm. The longer bomb yielded a flat-topped coexistence curve, the shorter a more rounded curve. The classical van der Waals theory is capable of explaining a large portion of the flat top if effects of gravity are taken into account. Details of the theoretical variation of the width of the flat top with vertical bomb lengths are given. The critical data obtained for xenon are ρc = 1.105 gm./cc., Tc = 16.590 ±.001 °C. The danger of contamination of gases in the critical region on contact with gasket or packing materials is stressed.

MD Simulation on Evolution of Micro Structure and Failure Mechanism around Interactional Voids in Pure Al

2013 ◽  
Vol 444-445 ◽  
pp. 183-190 ◽  
Author(s):  
Yu Quan Yuan ◽  
Hua Yan Chen ◽  
Xiang Guo Zeng ◽  
Yan Fei Hu
Keyword(s):  
Md Simulation ◽  
Pure Aluminum ◽  
Atomic Scale ◽  
Critical Parameters ◽  
Void Coalescence ◽  
Micro Structure ◽  
Common Neighbor ◽  
Embedded Atom ◽  
Crack Propagation Process ◽  
Three Phases

Experiments have shown that initial voids may exist in the manufacturing processes of pure aluminum, which adversely affect its mechanical properties. In this study, the process of plastic deformation around voids in pure aluminum was examined at atomic scale through molecular dynamics (MD) simulation. The Modified Embedded Atom Method (MEAM) was employed to characterize the atomic interactions in the pure aluminum with two voids. The calculation results revealed that the interaction of two voids endures three phases when the interval of the voids is increased: void coalescence, void coactions followed by the formation of a stress shield zone, and interaction vanishing. The critical parameters of the interval for the three phases were defined as well in this work. It was observed that crack initiated and further propagated near the voids along the slip systems of FCC crystal, which eventually caused structural failure. Meanwhile, the evolution of micro structure in the crack propagation process was investigated by means of Common Neighbor Analysis (CNA). The results showed that the phase transformation occurred near the voids during loading process.

Critical constants and density dependence of the Lorenz–Lorentz coefficient for germane

1978 ◽  
Vol 56 (9) ◽  
pp. 1140-1141 ◽  
Author(s):  
P. Palffy-Muhoray ◽  
D. Balzarini
Keyword(s):  
Critical Temperature ◽  
Density Dependence ◽  
Experimental Error ◽  
Critical Density ◽  
Coexistence Curve ◽  
Index Of Refraction ◽  
Density Range ◽  
Temperature Range ◽  
Critical Constants

The index of refraction at 6328 Å has been measured for germane in the density range 0.15 to 0.9 g/cm3. The temperature and density ranges over which measurements are made are near the coexistence curve. The coefficient in the Lorenz–Lorentz expression, [Formula: see text], is constant to within 0.5% within experimental error for the temperature range and density range studied. The coefficient is slightly higher near the critical density. The critical density is measured to be 0.503 g/cm3. The critical temperature is measured to be 38.92 °C.

Evaluation of Ni62Nb38 Bimetallic Glass Formation under Hydrostatically Pressurised Quenching

2020 ◽  
Vol 978 ◽  
pp. 436-445
Author(s):  
Mouparna Manna ◽  
Snehanshu Pal
Keyword(s):  
Molecular Dynamics ◽  
Md Simulation ◽  
Embedded Atom Method ◽  
Cooling Process ◽  
Forming Process ◽  
Glass Forming ◽  
Embedded Atom ◽  
Structural Evaluation ◽  
Fast Cooling ◽  
Compressive Pressure

In this present study, molecular dynamics (MD) simulation has been performed to investigate the influence of applied hydrostatic compressive and tensile pressure on glass forming process of Ni62Nb38 bimetallic glass using embedded atom method (EAM). During fast cooling (~10 K ps-1), tensile and compressive pressure has been applied having 0.001 GPa,0.01 GPa and 0.1 GPa magnitude. The glass transition temperature (Tg) for each pressurized (Tensile and Compressive nature) cooling case has been calculated and Tg is found to be dependent on both magnitude and nature of the pressure applied during cooling process.Voronoi cluster analysis has also been carried out to identify the structural evaluation during hydrostatically pressurised fast cooling process. In case of both hydrostatic tensile and compressive pressurised cooling processes, Tgincreases with the increase of pressure from 0.001 GPa to 0.1 GPa in magnitude.

Vapour-liquid coexistence curve of some alternative refrigerants in the critical region

1997 ◽  
Vol 29 (1) ◽  
pp. 19-24 ◽  
Author(s):  
Junzo Yata ◽  
Masatomo Hori ◽  
Ken Kohno ◽  
Tatsuo Minamiyama
Keyword(s):  
Critical Region ◽  
Coexistence Curve ◽  
Alternative Refrigerants

Cation mobility in gaseous, critical, and liquid deuterated methanes

1988 ◽  
Vol 66 (8) ◽  
pp. 1872-1876 ◽  
Author(s):  
M. Antonio Floriano ◽  
Norman Gee ◽  
Gordon R. Freeman
Keyword(s):  
Ion Mobility ◽  
Critical Region ◽  
Coexistence Curve ◽  
Number Density ◽  
Experimental Conditions ◽  
Gas Density ◽  
Cation Mobility ◽  
Temperature Coefficients ◽  
Arrhenius Temperature ◽  
Field Strengths

Cation mobilities µ have been measured in the deuterated methanes CHxD4−x (x = 0–4) at field strengths E/n < 4 × 10−21 V m2/molecule, 92 ≤ T/K ≤ 598 and 0.025 ≤ n/1026 molecules m−3 ≤ 171. The mobility in the equilibrium fluids was the same at a given number density n for all five methanes. In the liquid the mobility decreased as the critical region was approached. Changes in nµ in the nonsaturated gases reflected changes in clustering, which was favored at lower T or higher n. The Arrhenius temperature coefficients of ion mobilities at constant gas density near the vapor/liquid coexistence curve nearly equalled those of electron mobilities at similar experimental conditions. The ion mobility in the saturated gas was determined mainly by density and in the liquid by the viscosity.

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