Phonon dispersion and local density of states in NiPd alloy using modified embedded atom method potential

2016 ◽  
Author(s):  
Subodh Joshi ◽  
Manesh Chand ◽  
Krishna Dabral ◽  
P. D. Semalty
Keyword(s):  
Density Of States ◽  
Phonon Dispersion ◽  
Local Density ◽  
Embedded Atom Method ◽  
Local Density Of States ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Embedded Atom Method Potential

Vibrational Properties of Vacancy in Na and K Using MEAM Potential

2014 ◽  
Vol 15 (2) ◽  
pp. 556-568 ◽  
Author(s):  
Vandana Gairola ◽  
P. D. Semalty
Keyword(s):  
Density Of States ◽  
Alkali Metals ◽  
Phonon Dispersion ◽  
Local Density ◽  
Pair Potential ◽  
Vacancy Formation ◽  
Mean Square ◽  
Local Density Of States ◽  
Embedded Atom ◽  
Cauchy Pressure

AbstractThe modified embedded atom method (MEAM) with the universal form of embedding function and a modified energy term along with the pair potential has been employed to determine the potentials for alkali metals: Na, K, by fitting to the Cauchy pressure (C12 − C44)/2, shear constants Gν = (C11 − C12 + 3C44)/5 and C44, the cohesive energy and the vacancy formation energy. The obtained potentials are used to calculate the phonon dispersions of these metals. Using these calculated phonons we evaluate the local density of states of neighbours of vacancy using Green’s function method. The local density of states of neighbours of vacancy has been used to calculate mean square displacements of these atoms and formation entropy of vacancy. The calculated mean square displacements of both 1st and 2nd neighbours of vacancy are found to be lower than that of host atom. The calculated phonon dispersions agree well with the experimental phonon dispersion curves and the calculated results of vacancy formation entropy compare well with the other available results.

scholarly journals Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys

2012 ◽  
Vol 85 (24) ◽  
Author(s):  
B. Jelinek ◽  
S. Groh ◽  
M. F. Horstemeyer ◽  
J. Houze ◽  
S. G. Kim ◽  
...  
Keyword(s):  
Embedded Atom Method ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Fe Alloys ◽  
Embedded Atom Method Potential

Computation of the Peierls stress in tantalum with an extended-range modified embedded atom method potential

2005 ◽  
Vol 17 (12) ◽  
pp. 2003-2018 ◽  
Author(s):  
Pierre-Matthieu Anglade ◽  
Gérald Jomard ◽  
Gregory Robert ◽  
Gilles Zérah
Keyword(s):  
Peierls Stress ◽  
Embedded Atom Method ◽  
Embedded Atom ◽  
Extended Range ◽  
Modified Embedded Atom Method ◽  
Embedded Atom Method Potential

“Exact” surface free energies of iron surfaces using a modified embedded atom method potential and λ integration

2004 ◽  
Vol 120 (7) ◽  
pp. 3425-3430 ◽  
Author(s):  
Gregory Grochola ◽  
Salvy P. Russo ◽  
Irene Yarovsky ◽  
Ian K. Snook
Keyword(s):  
Embedded Atom Method ◽  
Free Energies ◽  
Embedded Atom ◽  
Modified Embedded Atom Method ◽  
Embedded Atom Method Potential
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