scholarly journals Empirical many-body interatomic potential for bcc transition metals

1991 ◽  
Vol 43 (9) ◽  
pp. 6952-6961 ◽  
Author(s):  
R. Pasianot ◽  
D. Farkas ◽  
E. J. Savino
Keyword(s):  
Transition Metals ◽  
Interatomic Potential ◽  
Many Body

Erratum: Empirical many-body interatomic potential for bcc transition metals

1993 ◽  
Vol 47 (7) ◽  
pp. 4149-4149 ◽  
Author(s):  
R. Pasianot ◽  
D. Farkas ◽  
E. J. Savino
Keyword(s):  
Transition Metals ◽  
Interatomic Potential ◽  
Many Body

scholarly journals Свойства движущихся дискретных бризеров в бериллии

2018 ◽  
Vol 60 (5) ◽  
pp. 978
Author(s):  
O.B. Бачурина ◽  
P.T. Мурзаев ◽  
A.C. Семенов ◽  
E.A. Корзникова ◽  
C.B. Дмитриев
Keyword(s):  
Energy Transport ◽  
Interatomic Potential ◽  
Maximum Velocity ◽  
Face Centered Cubic ◽  
Sound Waves ◽  
Many Body ◽  
Hexagonal Close Packed ◽  
Bcc Lattice ◽  
Face Centered ◽  
The Many

AbstractDiscrete breathers (DBs) have been described among pure metals with face-centered cubic (FCC) and body-centered cubic (BCC) lattice, but for hexagonal close-packed (HCP) metals, their properties are little studied. In this paper, the properties of standing and moving DBs in beryllium HCP metal are analyzed by the molecular dynamics method using the many-body interatomic potential. It is shown that the DB is localized in a close-packed atomic row in the basal plane, while oscillations with a large amplitude along the close-packed row are made by two or three atoms, moving in antiphase with the nearest neighbors. Dependences of the DB frequency on the amplitude, as well as the velocity of the DB on its amplitude and on parameter δ, which determines the phase difference of the oscillations of neighboring atoms, are obtained. The maximum velocity of the DB movement in beryllium reaches 4.35 km/s, which is 33.7% of the velocity of longitudinal sound waves. The obtained results supplement our concepts about the mechanisms of localization and energy transport in HCP metals.

EmpiricalN-Body Interatomic Potential for B.C.C. Transition Metals

1991 ◽  
Vol 166 (1) ◽  
pp. 69-78 ◽  
Author(s):  
V. V. Ogorodnikov ◽  
V. V. Pokropivny
Keyword(s):  
Transition Metals ◽  
Interatomic Potential

Computer simulation of point defect properties in dilute Fe—Cu alloy using a many-body interatomic potential

1997 ◽  
Vol 75 (3) ◽  
pp. 713-732 ◽  
Author(s):  
G. J. Ackland ◽  
D. J. Bacon ◽  
A. F. Calder ◽  
T. Harry
Keyword(s):  
Computer Simulation ◽  
Point Defect ◽  
Interatomic Potential ◽  
Many Body ◽  
Cu Alloy

New Technique for AB Initio Atomistic Potentials and Application to Thermal Expansion of Ni/Cr Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
J. Mei ◽  
B.R. Cooper ◽  
Y.G. Hao ◽  
S.P. Lim ◽  
F.L. VanScoy
Keyword(s):  
Thermal Expansion ◽  
Ab Initio ◽  
Density Functional ◽  
Interatomic Potential ◽  
Coefficient Of Thermal Expansion ◽  
Many Body ◽  
Functional Theory ◽  
Transition Metal Alloys ◽  
Wide Range ◽  
Dynamics Simulations

ABSTRACTA scheme of developing ab initio many body potentials based on total energy calculations within density functional theory (DFT) is presented and demonstrated for transition metal alloys. An ab initio interatomic potential for Ni/Cr alloys is constructed with no input from experimental data. Molecular dynamics simulations have been performed to study thermal expansions. The coefficient of thermal expansion (CTE) has been calculated over a wide range of temperature, and good agreement is obtained between theory and experiment.

Modeling of supersonic crowdion clusters in FCC lattice: Effect of the interatomic potential

2021 ◽  
pp. 2050019
Author(s):  
Igor A. Shelepev ◽  
Ayrat M. Bayazitov ◽  
Elena A. Korznikova
Keyword(s):  
Interatomic Potential ◽  
High Energy ◽  
Propagation Path ◽  
Interatomic Potentials ◽  
Energy Localization ◽  
Many Body ◽  
Embedded Atom ◽  
Fcc Lattice ◽  
The Many ◽  
Body Potential

Among a wide variety of point defects, crowdions can be distinguished by their high energy of formation and relatively low migration barriers, which makes them an important agent of mass transfer in lattices subjected to severe plastic deformation, irradiation, etc. It was previously shown that complexes and clusters of crowdions are even more mobile than single interstitials, which opened new mechanisms for the transfer of energy and mass in materials under intense external impacts. One of the most popular and convenient methods for analyzing crowdions is molecular dynamics, where the results can strongly depend on the interatomic potential used in the study. In this work, we compare the characteristics of a crowdion in an fcc lattice obtained using two different interatomic potentials — the pairwise Morse potential and the many-body potential for Al developed by the embedded atom method. It was found that the use of the many-body potential significantly affects the dynamics of crowdion propagation, including the features of atomic collisions, the evolution of energy localization and the propagation path.

scholarly journals Atomic Many-Body Effects for thep-Shell Photoelectron Spectra of Transition Metals

2000 ◽  
Vol 84 (10) ◽  
pp. 2259-2262 ◽  
Author(s):  
Paul S. Bagus ◽  
R. Broer ◽  
W. A. de Jong ◽  
W. C. Nieuwpoort ◽  
F. Parmigiani ◽  
...  
Keyword(s):  
Transition Metals ◽  
Photoelectron Spectra ◽  
Many Body ◽  
Many Body Effects
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