Three‐Body Effect on the Lattice Dynamics of Pt and Co

Prakash, D.; Upadhyaya, J.C.

doi:10.1002/pssb.2221480236

Cited by 6 publications

(4 citation statements)

References 14 publications

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“…3. The work of Prakash and Upadhyaya [3] again considers the alloy as a pure crystal of Co for the calculation of phonon frequencies similar to Shapiro and Moss [l] and Gupta [2] and hence it is also not satisfactory. However, it is to be remarked that their work takes an account of the long-range character of interatomic forces in the metallic systems and partly determines the phonon frequencies by using the model potential analysis.…”

Section: Numerical Results and Discussionmentioning

confidence: 99%

“…Co and then interpretes the phonon dispersion spectra and Debye temperature. In a recent work, Prakash and Upadhyaya [3] have studied the phonon dispersion in this alloy by assuming again a pure crystal of Co. They applied the transition metal model potential (TMMP) of Animalu [4] in the nonlocal scheme of Eschrig and Wonn [5] in conjunction with a phenomenological three-body potential and obtained reasonable results.…”

Section: Introductionmentioning

confidence: 99%

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First‐Principles Calculation of the Lattice Dynamics of the Co_0.92Fe_0.08 Alloy

Shyam¹,

Upadhyaya

1990

Physica Status Solidi (b)

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First principles calculation of the lattice dynamics of the f.c.c. Co,~,,Fe,,,, alloy is done by applying the transition metal model potential of Animalu. The ab initio radial and tangential force constants are calculated upto 10th nearest neighbours for pure Co and Fe at the lattice constant of the f.c.c. alloy. Next concentration averages of the force constants and masses of Co and Fe are used to compute the phonon frequencies of the Co,,,,Fe,,,, alloy. A reasonably good agreement is found between the computed and experimental dispersion results. Phonon density of states, specific heat, Debye temperature, and elastic constants are also computed and the results are compared with available calculations of others.Es wird eine Berechnung nach ersten Prinzipien fur die Gitterdynamik der k.f.z.-Co,,,,Fe,,,,-Legierung durch Anwendung des Ubergangsmetall-Modellpotentials von Animalu durchgefuhrt. Die radialen und tangentialen abinitio-Kraftkonstanten bis zu den 10. nachsten Nachbarn werden fur reines Co und Fe an der Gitterkonstante fur die k.f.z.-Legierung berechnet. Danach werden die Konzentrationsmittelwerte der Kraftkonstanten und Massen von Co und Fe benutzt, um die Phononenfrequenzen der Co,,,,Fe,,,,-Legierungen zu berechnen. Vernunftige obereinstimmung wird zwischen den berechneten und experimentellen Dispersionsergebnissen gefunden. Die Phononenzustandsdichte, die spezifische Warme, die Debye-Temperatur und elastischen Konstanten werden ebenfalls berechnet, und die Ergebnisse werden mit vorhandenen Berechnungen anderer Autoren verglichen.

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Section: Numerical Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

First‐Principles Calculation of the Lattice Dynamics of the Co_0.92Fe_0.08 Alloy

Shyam¹,

Upadhyaya

1990

Physica Status Solidi (b)

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Section: Calculations and Numerical Resultsmentioning

confidence: 98%

“…In the analysis of Ni-Pd disordered alloys Upadhyaya et al 181 incorporated these short-range forces through the phenomenological three-body potential of Prakash and Upadhyaya [9] and found much improved results, especially in the transverse branches of the phonon dispersion curves. Therefore, we thought it interesting to incorporate the three-body forces following [9]. Such an inclusion of multi-body forces involves one adjustable parameter ( y ) and in the present calculation, we took y = 2.378 J/m2 for pure Pd, y = 2.2829 J/m2 for the Pd,,,,Fe,,,, alloy, and y = 2.1402 J/m2 for the Pd,,,,Fe,,,, alloy.…”

Section: Calculations and Numerical Resultsmentioning

confidence: 98%

Vibrational Properties of Pd_1−c Fe_c Disordered Binary Alloys

Upadhyaya

Prakash²,

Sharma³

et al. 1993

Physica Status Solidi (b)

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The transition metal model potential of Animalu is applied to study the lattice dynamics of two f.c.c. disordered alloys of Pd and Fe, namely Pd,,,,Fe,,,, and Pdo.90Feo.lo. First the model potential is uscd to compute the radial and tangential force constants of Pd and Fe for the two alloys and also those of pure Pd up to ten sets of nearest neighbours. The concentration average of these force constants is used to determine the force constants of the two disordered alloys. Next, the dynamical matrix is constructed and the secular equation is solved to calculate the phonon dispersion curves and elastic constants of pure Pd and Pd,,,,Fe, , , and Pd,~,,Fe,,,, alloys. In all the cases a reasonably good agreement is found between the computed and experimental results, when three-body forces are incorporated in the interaction system. Phonon density of states and the temperature dependence of specific heat and Debye temperature of the two alloy systems are also computed and presented.

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