The calculation of surface free energy based on embedded atom method for solid nickel

2013 ◽  
Vol 265 ◽  
pp. 375-378 ◽  
Author(s):  
Wenhua Luo ◽  
Wangyu Hu ◽  
Kalin Su ◽  
Fusheng Liu
Keyword(s):  
Free Energy ◽  
Surface Free Energy ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Solid Nickel

Some Thermodynamic Properties of NiAl Calculated by Molecular Dynamics Simulations

1988 ◽  
Vol 133 ◽  
Author(s):  
P. C. Clapp ◽  
M. J. Rubins ◽  
S. Charpenay ◽  
J. A. Rifkin ◽  
Z. Z. Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Boundary Energy ◽  
Alloy System ◽  
Embedded Atom Method ◽  
Interatomic Potentials ◽  
Surface Energies ◽  
Embedded Atom ◽  
Dynamics Simulations ◽  
Anti Phase Boundary

ABSTRACTCalculations of the surface free energy and anti-phase boundary energy as a function of low index orientations and temperature have been determined for equiatomic perfectly ordered bcc NiAl via molecular dynamics computer simulations. The simulations utilized an Embedded Atom Method calculation of the interatomic potentials and volume forces in the Ni-As alloy system. Values of about 0.95, 1.6, 1.9 and 2.0 J/m2 were found for surface energies of the {100}, {110}, {112} and {111} orientations:, respectively. APB energies of about 0.24 and 0.38 J/m2 were determined for {110} and {112} boundaries, respectively. In addition, we have examined the phase stability and relative energies of the ordered bcc, fcc and bct phases at low temperature, and find a bct phase with c/a = 1.32 slightly lower in energy than the bcc, presaging the martensitic transformation that occurs at finite temperatures in more nickel rich alloys.

Finite-Temperature Properties From a Single Zero-Temperature Energy Minimization

1992 ◽  
Vol 278 ◽  
Author(s):  
J. M. Rickman ◽  
R. Najafabadi ◽  
D. J. Srolovitz
Keyword(s):  
Free Energy ◽  
Free Surface ◽  
Energy Minimization ◽  
Formation Energy ◽  
Excess Free Energy ◽  
Lattice Parameter ◽  
Embedded Atom Method ◽  
Zero Temperature ◽  
Embedded Atom ◽  
Eam Potential

AbstractA method for calculating the thermodynamic properties of both perfect crystals and defects from a single zero-temperature energy minimization is described. The validity of the method is demonstrated by determining the free energy and the lattice parameter of a perfect Au crystal, as modelled by an embedded-atom method (EAM) potential. In addition, we determine the temperature dependence of the vacancy formation energy and the excess free energy of a (100) free surface.

scholarly journals Free Energy Calculations of Cu-Sn Interfaces

1995 ◽  
Vol 398 ◽  
Author(s):  
R. Ravelo ◽  
M. Baskes
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Free Energy Calculations ◽  
Embedded Atom Method ◽  
Free Energies ◽  
Embedded Atom ◽  
Adiabatic Switching ◽  
Atomic Interactions ◽  
Bond Bending ◽  
Modified Embedded Atom Method

ABSTRACTExcess free energies of solid Cu - Solid Sn and Solid Cu - liquid Sn have been calculated employing an adiabatic switching formalism in a Molecular Dynamics (MD) framework. The atomic interactions are described by modified embedded atom method (MEAM) potentials which includes the angular dependence of the electron density to describe bond bending forces necessary to model covalent materials.

Smectic A-Smectic B interface : faceting and surface free energy measurement

1989 ◽  
Vol 50 (24) ◽  
pp. 3527-3534 ◽  
Author(s):  
P. Oswald ◽  
F. Melo ◽  
C. Germain
Keyword(s):  
Free Energy ◽  
Surface Free Energy ◽  
Energy Measurement ◽  
Smectic A

Examination of the lubricant storing and releasing ability of thermally sprayed surfaces

2011 ◽  
Vol 2 (2) ◽  
pp. 101-105
Author(s):  
L. Fazekas ◽  
Z. S. Tiba ◽  
G. Kalácska
Keyword(s):  
Free Energy ◽  
Surface Energy ◽  
Surface Free Energy ◽  
Essential Role ◽  
Index Number ◽  
Adhesion Ability ◽  
Thermally Sprayed ◽  
Proper Operation

Abstract The lubricant storing and releasing ability of the thermally sprayed surfaces plays an essential role in the proper operation of the components. In the case of porous sprayed surfaces the lubricant storing and releasing ability depends mainly on porosity and the surface energy (adhesion susceptibility). The adhesion ability can also be expressed indirectly with an index number that is by determining the surface free energy.

Atomistic Simulation Study of Controlled Nanostructure Patterning

2003 ◽  
Vol 775 ◽  
Author(s):  
Byeongchan Lee ◽  
Kyeongjae Cho
Keyword(s):  
Diffusion Barrier ◽  
Atomistic Simulation ◽  
Degrees Of Freedom ◽  
Embedded Atom Method ◽  
Surface Kinetics ◽  
Bulk Properties ◽  
Embedded Atom ◽  
Kinetics Of ◽  
Dissociation Barrier ◽  
Strain Dependent

AbstractWe investigate the surface kinetics of Pt using the extended embedded-atom method, an extension of the embedded-atom method with additional degrees of freedom to include the nonbulk data from lower-coordinated systems as well as the bulk properties. The surface energies of the clean Pt (111) and Pt (100) surfaces are found to be 0.13 eV and 0.147 eV respectively, in excellent agreement with experiment. The Pt on Pt (111) adatom diffusion barrier is found to be 0.38 eV and predicted to be strongly strain-dependent, indicating that, in the compressive domain, adatoms are unstable and the diffusion barrier is lower; the nucleation occurs in the tensile domain. In addition, the dissociation barrier from the dimer configuration is found to be 0.82 eV. Therefore, we expect that atoms, once coalesced, are unlikely to dissociate into single adatoms. This essentially tells that by changing the applied strain, we can control the patterning of nanostructures on the metal surface.

Molecular orientation of liquid aliphatic hydrocarbons on the surface and at the interface with water

1989 ◽  
Vol 54 (12) ◽  
pp. 3171-3186 ◽  
Author(s):  
Jan Kloubek
Keyword(s):  
Free Energy ◽  
Surface Free Energy ◽  
Molecular Orientation ◽  
Phase Changes ◽  
Aliphatic Hydrocarbons ◽  
Water Molecules ◽  
Free Energies ◽  
Dispersion Component ◽  
System Water ◽  
Orientation Of Molecules

The validity of the Fowkes theory for the interaction of dispersion forces at interfaces was inspected for the system water-aliphatic hydrocarbons with 5 to 16 C atoms. The obtained results lead to the conclusion that the hydrocarbon molecules cannot lie in a parallel position or be randomly arranged on the surface but that orientation of molecules increases there the ration of CH3 to CH2 groups with respect to that in the bulk. This ratio is changed at the interface with water so that the surface free energy of the hydrocarbon, γH, rises to a higher value, γ’H, which is effective in the interaction with water molecules. Not only the orientation of molecules depends on the adjoining phase and on the temperature but also the density of hydrocarbons on the surface of the liquid phase changes. It is lower than in the bulk and at the interface with water. Moreover, the volume occupied by the CH3 group increases on the surface more than that of the CH2 group. The dispersion component of the surface free energy of water, γdW = 19.09 mJ/m2, the non-dispersion component, γnW = 53.66 mJ/m2, and the surface free energies of the CH2 and CH3 groups, γ(CH2) = 32.94 mJ/m2 and γ(CH3) = 15.87 mJ/m2, were determined at 20 °C. The dependence of these values on the temperature in the range 15-40 °C was also evaluated.

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