Many-body forces in the lattice dynamics of some FCC transition metals

Prakash, D.; Upadhyaya, J.C.

doi:10.1016/0022-3697(88)90140-0

Cited by 23 publications

(3 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…So, all atoms located at a distance rl (first neighbours) will feel a potential pl, those located a distance rz a potential cpz, etc. From the definitions of (6) to (8), we conclude that the two-body interaction with the first neighbours can be characterized giving ml, P1, and y l , with the second neighbours giving a2, p2, and y 2 , and so forth.…”

Section: Description Of the Modelmentioning

confidence: 96%

Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals

Barrera

Batana

1993

Physica Status Solidi (b)

View full text Add to dashboard Cite

General expressions to calculate the first, second-, and third-order coupling parameters considering a general interatomic model that includes both two-and three-body uncoupled forces are given. These formulae are applied to deduce the analytic expressions of the pressure, the second-(SOEC), and third-order (TOEC) elastic constants and the dynamical matrix and its strain derivative for the case of metals with face-centred cubic (f.c.c.) structure and considering two-body interactions up to third neighbours and common nearest-neighbour three-body force ones. A scheme of parametrization is proposed and the four independent parameters of the model are estimated. Within this framework the lattice contribution to the dispersion curves, the TOEC's, and the Griineisen function for Ni, Pd, and Pt are calculated and compared with the values obtained from experimental data. Also the microscopic information the model gives, particularly the importance of three-body forces and the fulfilment of the Griineisen rule is analyzed.

show abstract

Section: Description Of the Modelmentioning

confidence: 96%

Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals

Barrera

Batana

1993

Physica Status Solidi (b)

View full text Add to dashboard Cite

show abstract

“…It would, therefore, be desirable to have lattice dynamics models which, on one hand, have a simple formalism for the numerical calculations and, on the other hand, still retain the important many-body effects. There are a growing number of such lattice dynamics models, for example, the shell model 29 for ionic solids and the adiabatic bond charge model 3o for covalent bond solids, the thirdorder perturbation method 31 for transition metals, and so on. The IEM bears the same key feature as these models: the valence electrons are treated as fictitious classical particles and the interatomic or interion interactions are modulated by the presence of these electrons.…”

Section: Lattice Dynamicsmentioning

confidence: 99%

Phenomenological many-body potentials from the interstitial electron model. I. Dynamic properties of metals

Goddard

1993

The Journal of Chemical Physics

View full text Add to dashboard Cite

Articles you may be interested inOn the problem of fitting many-body potentials. I. The minimal maximum error scheme and the paradigm of metal systems J. Chem. Phys. 110, 8899 (1999) Inspired by the ab initio generalized-valence-bond calculations of small metal clusters, we propose a phenomenological many-body interaction model, the interstitial electron model (IEM), for interactions of ions and electrons in metals. In this model, the valence electrons are treated as classical particles situated at the crystal lattice interstitial positions. Simple pair potentials are used for ions and interstitial electrons, allowing the inhomogeneity and anisotropy of electron density distributions to be taken into account phenomenologically. To test the efficacy and applicability of this approach, the IEM is applied to lattice dynamics in fcc metals: Cu, Ni, Ag, Au, Pd, Pt, AI, Ca, Sr, and y-Fe. The phonon dispersion relations, densities of states, and Debye temperature are calculated and found to be in good agreement with experiments. Extension of the IEM to the construction of a new many-body potential in metals and alloys is discussed.

show abstract

“…The works in this field have also sustained the continued interest. Furthermore, the contributory role of the many-body forces in determining the above properties of solids has been emphasized by several workers [1][2][3][4][5]. While many different estimates of the three-body forces [6][7][8][9][10] have been proposed, the two-body forces have usually been described in terms of the derivatives of an unknown interionic potential.…”

Section: Introductionmentioning

confidence: 99%

The Lattice Dynamics of Ni-24%Fe Alloy Based on an Empirical Many-Body Potential

Akgün

Uğur

1999

Acta Phys. Pol. A

View full text Add to dashboard Cite

We have developed an empirical many-body potential and used it to investigate the dynamical behaviours of fcc Ni-24%Fe alloy. The new many--body potential contains both two-and three-body atomic interactions. The two-body potential is expressed by the modified form of the generalized Morse potential and the three-body potential is developed based on the new two-body model potential. The parameters defining the many-body potential for Ni and Fe were computed following a procedure similar to the method defined by Akgun n and Ugur for fcc structure at the lattice constant of the alloy. The radial, tangential and three-body force constants of the alloy were calculated by the concentration averages of the computed force constants of the component metals. Finally, the phonon frequencies of the alloy along the principal symmetry directions were computed using the calculated two-and three-body force constants. The theoretical results were found to be in good agreement with the corresponding experimental values.

show abstract

Many-body forces in the lattice dynamics of some FCC transition metals

Cited by 23 publications

References 37 publications

Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals

Lattice Dynamics, Thermal Expansion, and Third‐Order Elastic Constants of Seminoble Metals

Phenomenological many-body potentials from the interstitial electron model. I. Dynamic properties of metals

The Lattice Dynamics of Ni-24%Fe Alloy Based on an Empirical Many-Body Potential

Contact Info

Product

Resources

About