Volume change in some substitutional alloys using Morse potential function

1977 ◽  
Vol 7 (1) ◽  
pp. 5-13 ◽  
Author(s):  
S K Das ◽  
D Roy ◽  
S Sengupta
Keyword(s):  
Potential Function ◽  
Volume Change ◽  
Morse Potential ◽  
Substitutional Alloys

Notizen: The Dipole Moment Function of HF Molecule Using Morse Potential

1977 ◽  
Vol 32 (8) ◽  
pp. 897-898 ◽  
Author(s):  
Y. K. Chan ◽  
B. S. Rao
Keyword(s):  
Wave Equation ◽  
Dipole Moment ◽  
Potential Function ◽  
Electric Dipole ◽  
Morse Potential ◽  
Moment Function ◽  
Matrix Elements ◽  
The Matrix ◽  
Vibration Rotation ◽  
Experimental Values

Abstract The radial Schrödinger wave equation with Morse potential function is solved for HF molecule. The resulting vibration-rotation eigenfunctions are then used to compute the matrix elements of (r - re)n. These are combined with the experimental values of the electric dipole matrix elements to calculate the dipole moment coefficients, M 1 and M 2.

scholarly journals A New Generalized Morse Potential Function for Calculating Cohesive Energy of Nanoparticles

Energies ◽  
2020 ◽  
Vol 13 (13) ◽  
pp. 3323 ◽  
Author(s):  
Omar M. Aldossary ◽  
Anwar Al Rsheed
Keyword(s):  
Potential Function ◽  
Cohesive Energy ◽  
Morse Potential ◽  
Attractive Force ◽  
Repulsive Interaction ◽  
Additional Parameter ◽  
Generalized Potential ◽  
The Stability ◽  
Experimental Values ◽  
Generalized Morse Potential

A new generalized Morse potential function with an additional parameter m is proposed to calculate the cohesive energy of nanoparticles. The calculations showed that a generalized Morse potential function using different values for the m and α parameters can be used to predict experimental values for the cohesive energy of nanoparticles. Moreover, the enlargement of the attractive force in the generalized potential function plays an important role in describing the stability of the nanoparticles rather than the softening of the repulsive interaction in the cases when m > 1.

A Quasi-Universal Internuclear Potential Energy Function for the Diatomic Halides

1970 ◽  
Vol 25 (12) ◽  
pp. 1932-1936
Author(s):  
Walter Yeranos
Keyword(s):  
Potential Energy ◽  
Potential Function ◽  
Energy Function ◽  
Morse Potential ◽  
Potential Energy Function ◽  
Internal Check ◽  
Dissociation Energies ◽  
Universal Correlation ◽  
Type V ◽  
Parameter Function

Abstract Taking into account the universal correlation of the force constants of halide bonds with their respective dissociation energies (excluding the fluorides), an internuclear potential energy function of the type V(r) = De (1-e-α(r-re))2 + β (1-δF,X) (r - re)2e-γ(r-re) has been proposed for the diatomic halides. α und β, in the latter are constants for a specific series, γ is determined from the rotational-vibrational constant αe, and the function reduces to the ordinary Morse potential function in the case of the fluorides. It, moreover, performs as well as the Hulburt-Hirschfelder 5-parameter function, and, unlike the latter, utilizes the anharmoni-city constant ωeXe as an internal check.

scholarly journals Obtaining the Varshni potential function using the 2-body Kaxiras-Pandey parameters

2009 ◽  
Vol 74 (12) ◽  
pp. 1423-1428 ◽  
Author(s):  
Teik-Cheng Lim
Keyword(s):  
Potential Function ◽  
Spectroscopic Data ◽  
Morse Potential ◽  
Short Range ◽  
Condensed Matter ◽  
Equal Energy ◽  
Parameter Conversion ◽  
Multi Body ◽  
Body Energy ◽  
Energy Portion

A generalized version of the Varshni potential function was adopted by Kaxiras and Pandey for describing the 2-body energy portion of multi-body condensed matter. The former's simplicity and resemblance to a Morse potential allows faster computation while the latter's greater number of parameters allows better curve-fitting of spectroscopic data. This paper shows one set of parameter conversion from the Varshni function to the 2-body portion of the Kaxiras-Pandey function, and vice versa two sets of parameter conversion. The latter two sets reveal good correlation between plotted curves, and were verified by the imposition of equal energy curvatures at equilibrium and equal energy integral from equilibrium to dissociation. These parameter conversions can also be attained more easily by equating the product of indices (for short range) and the summation of index reciprocals (for long range).

The Dipole Moment Function of H79Br Molecule

1972 ◽  
Vol 27 (11) ◽  
pp. 1563-1565 ◽  
Author(s):  
D. N. Urquhart ◽  
T. D. Clark ◽  
B. S. Rao
Keyword(s):  
Wave Equation ◽  
Dipole Moment ◽  
Potential Function ◽  
Electric Dipole ◽  
Morse Potential ◽  
Moment Function ◽  
Matrix Elements ◽  
The Matrix ◽  
Vibration Rotation ◽  
Experimental Values

Abstract The radial Schrödinger wave equation with Morse potential function is solved for H79Br molecule. The resulting vibration-rotation eigenfunctions are then used to compute the matrix elements of (r-re)n . These are combined with the experimental values of the electric dipole matrix elements to calculate the dipole moment coefficients, M1 and M2 .

Effect of Potential Function on Molecular Dynamics Simulation of Copper Processing

2009 ◽  
Vol 407-408 ◽  
pp. 368-371 ◽  
Author(s):  
Jia Chun Wang ◽  
Ji Min Zhang ◽  
Na Li ◽  
Yun Peng Kou
Keyword(s):  
Molecular Dynamics ◽  
Potential Function ◽  
Morse Potential ◽  
Cutting Parameters ◽  
Cutting Process ◽  
Dynamics Simulation ◽  
Many Body ◽  
Actual Material ◽  
The Many ◽  
Eam Potential

In nanometric cutting process, the actual material removal can take place at atomic level, which makes it difficult or impossible to observe the machining phenomena and measure the cutting parameters in experiments. However, it is crucial to investigate the cutting process in nanoscale. In this study, the molecular dynamics (MD) method is employed to model and simulate the process of cutting monocrystalline copper. The two-body Morse potential and the many-body EAM potential are used for the atoms interaction in the workpiece to study the effect of different potential function on the simulation results. It is found that there are no obvious differences in the chip formation between Morse and EAM potential, but the Morse potential results in higher potential energy and more chips generated in the cutting process.

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