scholarly journals Combining the Mie-Lennard-Jones and the Morse Potentials in Studying the Elastic Deformation of Interstitial Alloy AGC with FCC Structure under Pressure

2021 ◽  
Vol 37 (2) ◽  
Author(s):  
Nguyen Quang Hoc ◽  
Vu Quoc Trung ◽  
Nguyen Duc Hien ◽  
Nguyen Minh Hoa
Keyword(s):  
Elastic Deformation ◽  
Elastic Moduli ◽  
Nearest Neighbor ◽  
Helmholtz Free Energy ◽  
Jones Potential ◽  
Lennard Jones ◽  
The Mean ◽  
Fcc Structure ◽  
Morse Potentials ◽  
Statistical Moment Method

In this study, the mean nearest neighbor distance between two atoms, the Helmholtz free energy and characteristic quantities for elastic deformation such as elastic moduli E, G, K and elastic constants C11, C12, C44 for binary interstitial alloys with FCC structure under pressure are derived with the statistical moment method. The numerical calculations for interstitial alloy AGC were performed by combining the Mie-Lennard-Jones potential and the Morse potential. Our calculated results were compared with other calculations and the experimental data.

COMBINING THE MIE-LENNARD-JONES AND MODEL ATOMIC POTENTIALS IN STUDYING THE ELASTIC DEFORMATION OF INTERSTITIAL ALLOY FeSi WITH BCC STRUCTURE UNDER PRESSURE

2020 ◽  
Vol 65 (6) ◽  
pp. 61-74
Author(s):  
Hoc Nguyen Quang ◽  
Hien Nguyen Duc ◽  
Hoa Nguyen Minh ◽  
Trung Vu Quoc
Keyword(s):  
Elastic Deformation ◽  
Elastic Moduli ◽  
Nearest Neighbor ◽  
Helmholtz Free Energy ◽  
Statistical Moment ◽  
Jones Potential ◽  
Lennard Jones ◽  
Bcc Structure ◽  
The Mean ◽  
Statistical Moment Method

The mean nearest neighbor distance between two atoms, the Helmholtz free energy and characteristic quantities for elastic deformation such as elastic moduli E, G, K, and elastic constants C11, C12, C44 for binary interstitial alloys with BCC structure under pressure are derived from the statistical moment method. The numerical calculations for interstitial alloy FeSi are performed by combining the Mie-Lennard-Jones potential and the model atomic potential. Our calculated results are compared with other calculations and the experimental data.

Elastic Moduli and Elastic Constants of Alloy AuCuSi With FCC Structure Under Pressure

2019 ◽  
Vol 38 (2019) ◽  
pp. 264-272 ◽  
Author(s):  
Nguyen Quang Hoc ◽  
Bui Duc Tinh ◽  
Nguyen Duc Hien
Keyword(s):  
Elastic Constants ◽  
Elastic Moduli ◽  
Nearest Neighbor ◽  
Young Modulus ◽  
Numerical Results ◽  
Main Metal ◽  
Substitution Alloy ◽  
Rigidity Modulus ◽  
The Mean ◽  
Fcc Structure

AbstractThis paper studies on the dependence of the mean nearest neighbor distance, the Young modulus E, the bulk modulus K, the rigidity modulus G and the elastic constants C11, C12, C44 on temperature, pressure, the concentration of substitution atoms and the concentration of interstitial atoms for alloy AuCuSi (substitution alloy AuCu with interstitial atom Si) with FCC structure by the way of the statistical moment method (SMM). The numerical results for alloy AuCuSi are compared with the numerical results for main metal Au, substitution alloy AuCu, interstitial alloy AuSi, other calculated results and experiments.

scholarly journals Anharmonic Self-Consistent Theory of Crystals. II. The 2d and 3d Quartic Crystal Models

1994 ◽  
Vol 49 (6) ◽  
pp. 663-670
Author(s):  
S. Sh. Soulayman ◽  
C. Ch. Marti ◽  
Ch. Ch. Guilpin
Keyword(s):  
Helmholtz Free Energy ◽  
Equations Of State ◽  
Three Dimensional ◽  
Inert Gases ◽  
Thermoelastic Properties ◽  
Consistent Theory ◽  
Jones Potential ◽  
Lennard Jones ◽  
2D And 3D ◽  
Strong Anharmonicity

Abstract In this paper we apply the method developed in part I for describing the crystalline state of two and three dimensional inert gases. For strong anharmonicity of fourth order, the equations of state of these gases are obtained. This way we calculate the thermoelastic properties of two and three dimensional argon, krypton and xenon using the Lennard-Jones potential. The corrections to the Helmholtz free energy and thermodynamic properties due to quantum effects are considered. The results are compared with the available experimental data.

STUDY OF THERMODYNAMIC PROPERTIES OF ZINC-BLENDE-TYPE SEMICONDUCTORS: TEMPERATURE AND PRESSURE DEPENDENCES

2011 ◽  
Vol 25 (12n13) ◽  
pp. 1041-1051 ◽  
Author(s):  
HO KHAC HIEU ◽  
VU VAN HUNG
Keyword(s):  
Nearest Neighbor ◽  
Thermodynamic Quantities ◽  
Atomic Displacements ◽  
Zinc Blende ◽  
The Mean ◽  
Temperature And Pressure ◽  
Analytical Expressions ◽  
Theoretical Results ◽  
Nearest Neighbor Distances ◽  
Statistical Moment Method

Using the statistical moment method (SMM), the temperature and pressure dependences of thermodynamic quantities of zinc-blende-type semiconductors have been investigated. The analytical expressions of the nearest-neighbor distances, the change of volumes and the mean-square atomic displacements (MSDs) have been derived. Numerical calculations have been performed for a series of zinc-blende-type semiconductors: GaAs , GaP , GaSb , InAs , InP and InSb . The agreement between our calculations and both earlier other theoretical results and experimental data is a support for our new theory in investigating the temperature and pressure dependences of thermodynamic quantities of semiconductors.

scholarly journals Molecular simulation of adsorption from dilute solutions.

2005 ◽  
Vol 52 (3) ◽  
pp. 685-689 ◽  
Author(s):  
Werner Billes ◽  
Rupert Tscheliessnig ◽  
Johann Fischer
Keyword(s):  
Free Energy ◽  
Molecular Simulation ◽  
Helmholtz Free Energy ◽  
Local Density ◽  
Molecular Simulations ◽  
Potential Of Mean Force ◽  
Bulk Solution ◽  
Dilute Solutions ◽  
Lennard Jones ◽  
The Mean

Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy DeltaA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of DeltaA by molecular simulations. DeltaA can be obtained both by integration over the mean force on a molecule and via the local density. It turns out that the route via the potential of mean force prevails over the latter due to better consistency. In this work we present results for systems of 1-centre and 2-centre Lennard-Jones mixtures at a 9/3 Lennard-Jones wall.

scholarly journals STUDY ON ELASTIC DEFORMATION OF INTERSTITIAL ALLOY FeCWITH BCC STRUCTURE UNDER PRESSURE

2019 ◽  
Vol 35 (1) ◽  
Author(s):  
Hiền Nguyễn Đức ◽  
Hoc Quang Nguyen ◽  
Cuong Dinh Tran
Keyword(s):  
Elastic Deformation ◽  
Nearest Neighbor ◽  
Young Modulus ◽  
Numerical Results ◽  
Main Metal ◽  
Analytic Expressions ◽  
Rigidity Modulus ◽  
Bcc Structure ◽  
The Mean ◽  
Special Case

The analytic expressions of the free energy, the mean nearest neighbor distance between two atoms, the elastic moduli such as the Young modulus E, the bulk modulus K, the rigidity modulus G and the elastic constants C11, C12, C44 for  interstitial alloy AB with BCC structure under pressure are derived from the statistical moment method. The elastic deformations of main metal A is special case of elastic deformation for interstitial alloy AB. The theoretical results are applied to alloy FeC under pressure. The numerical results for this alloy are compared with the numerical results for main metal Fe  and experiments.

Simulation of Mechanical Elongation and Compression of Nanostructures

2016 ◽  
Vol 1817 ◽  
Author(s):  
Sergio Mejía-Rosales ◽  
Carlos Fernández-Navarro
Keyword(s):  
Strain Analysis ◽  
Elastic Response ◽  
Gold Nanowires ◽  
Lateral Compression ◽  
Direction Parallel ◽  
Jones Potential ◽  
Lennard Jones ◽  
Deformation Regime ◽  
Dynamics Simulations ◽  
Fcc Structure

ABSTRACTWe present a set of Molecular Dynamics simulations of the axial elongation of gold nanowires, and the compression of silver decahedral nanowires by a carbon AFM tip. We used Sutton and Chen multibody potentials to describe the metallic interactions, a Tersoff potential to simulate the carbon-carbon interactions, and a 6-12 Lennard-Jones potential to describe the metal-carbon interactions. In the elongation simulations, gold nanowires were subjected to strain at several rates, and we concentrated our attention in the specific case of a wire with an atomistic arrangement based on the intercalation of icosahedral motifs forming a Boerdijk-Coxeter (BCB) spiral, and compare it against results of nanowires with fcc structure and (001), (011), and (111) orientations. We found that the BCB nanowire is more resistant to breakage than the fcc nanowires. In the simulations of lateral compression, we made a strain analysis of the trajectories, finding that when a gold decahedral nanowire is compressed by the AFM tip in a direction parallel to a (100) face, the plastic deformation regime is considerably larger than in the case of compression exerted in a direction parallel to a twin plane, where the fracture of the wire comes almost immediately after the elastic range ends. The strain distribution and elastic response in the compression of nanoparticles with different geometries is also discussed.

Modeling and Simulations on CO2 Storage Using Graphene

2014 ◽  
Vol 1079-1080 ◽  
pp. 95-98
Author(s):  
Yung Tsang Chen ◽  
Yue Chan
Keyword(s):  
Carbon Dioxide ◽  
Room Temperature ◽  
Mean Field Theory ◽  
Mean Field ◽  
External Pressure ◽  
Graphene Sheets ◽  
Jones Potential ◽  
Multi Scale ◽  
Lennard Jones ◽  
The Mean

In this paper, we adopt boththe Lennard-Jones potential and the mean field theory to determine themolecular interactions between carbon dioxide and the double layered graphenes.In addition, we employ a modified van der Waals equation which takes into accountthe multi-scale effect in the absorption regime todeduce the gravimetric uptakeof carbon dioxide between graphene sheets. We show that the full absorptionoccurs at rather low external pressure at low temperatures while this happensat roughly 0.2bar at room temperature. The current methodology has the merit ofrapid computational times and producing deductive results in comparison to theusual MD simulations.For graphene sheets of a separation of 10 Å, the maximumgravimetric uptake could reach 13.3 wt.%.

Molecular Dynamics of Methane and Ethane

2013 ◽  
Vol 209 ◽  
pp. 57-61 ◽  
Author(s):  
P.P. Patel ◽  
P.N. Gajjar
Keyword(s):  
Molecular Dynamics ◽  
Mean Square Displacement ◽  
Dynamics Simulation ◽  
Intermolecular Potential ◽  
Energy Potential ◽  
Jones Potential ◽  
Gas Phases ◽  
Lennard Jones ◽  
Liquid Methane ◽  
The Mean

Molecular dynamics simulation of methane and ethane is carried out to study the kinetic energy, potential energy and total energy in liquid and gas phases. The Lennard- Jones potential is employed to compute force and intermolecular potential with N = 125, 216, 343, 512 particles for 105 time steps. The mean square displacement and self diffusivity for liquid and gas phase for methane and ethane are also investigated and report trends in diffusivities in x, y, and z components. It is found that the diffusion coefficient of liquid methane is higher than that of liquid ethane. The Liquid state of methane and ethane shows higher diffusivity than the gaseous states.

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