<i>Ab initio</i> calculation of the stability of one-dimensional long-period structures in the Cu<sub>3</sub>Pd compound

Colinet, C.; Pasturel, A.

doi:10.1080/13642810208218362

Cited by 3 publications

(1 citation statement)

References 24 publications

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“…These studies concern the systems Cu-Ni and Ag-Ni, 18 Au-Ni, [19][20][21][22][23][24][25][26] Cu-Pd, [27][28][29][30][31][32][33][34] Ag-Pd, 35,36 Cu-Pt, 27 and Au-Pt. 19 Recent calculations performed by Müller and Zunger 36 confirmed that the L1 1 superstructure is the ground state at equiatomic composition in the Ag-Pd system, and these authors found that a new superstructure called L1 1 + is the ground state for the AgPd 3 composition.…”

Section: Introductionmentioning

confidence: 99%

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

2006

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The phase stability of superstructures based on the fcc lattice in the Au-Pd and Ag-Pt alloy systems are examined from the fully relativistic electronic density functional theory. The electron-ion interaction is described by the projector augmented-wave ͑PAW͒ method and the exchange-correlation effects are treated in the generalized gradient approximation ͑GGA͒. The cluster expansion method is used to obtain effective cluster interactions on the fcc lattice and is used also to guide a systematic ground state search for both alloy systems. The ground state analysis reveals a multitude of ground states in Au-Pd, especially at the Au-rich side. Possibly long-period super-structures occur near the Au 70 Pd 30 composition. The ground state analysis indicates a uniquely stable AgPt compound with the L1 1 structure ͑CuPt prototype͒ and it also suggests a marginally stable ordered compound for Ag 3 Pt. However, our ab initio study rules out the existence of the remarkably stable Ag 3 Pt phase with L1 2 structure, reported first more than half a century ago and since then included in many assessments. We also find no indication for a stable ordered state at the AgPt 3 composition. The cluster variation method ͑CVM͒ with a large maximal cluster is used to compute the enthalpy of mixing of the disordered solid solutions and the solid portion of the Au-Pd and Ag-Pt phase diagrams. These results are critically compared with experimental data and phase diagram assessments. It is shown that cluster expansions cannot account for the high-temperature miscibility gap in the Ag-Pt system when the effective cluster interactions do not reach beyond the second nearest neighbor. Only when third nearest neighbors are included in the cluster expansion is it possible to obtain a phase diagram that agrees qualitatively with the assessed Ag-Pt phase diagram.

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Section: Introductionmentioning

confidence: 99%

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

2006

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Ab initio determination of the (001) antiphase-boundary energy in the D0₂₂ Ni₃V compound

Colinet

Pasturel

2002

Philosophical Magazine B

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State of two-dimensional long-period superstructure in the metastable Fe-Nd-B phase

Konno

Uehara²,

Hirosawa³

2006

Philosophical Magazine

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Ab initio calculation of the stability of one-dimensional long-period structures in the Cu₃Pd compound

Cited by 3 publications

References 24 publications

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

Ab initio determination of the (001) antiphase-boundary energy in the D0₂₂ Ni₃V compound

State of two-dimensional long-period superstructure in the metastable Fe-Nd-B phase

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Ab initio calculation of the stability of one-dimensional long-period structures in the Cu3Pd compound

Cited by 3 publications

References 24 publications

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

Ab initiocalculation of the phase stability in Au-Pd and Ag-Pt alloys

Ab initio determination of the (001) antiphase-boundary energy in the D022 Ni3V compound

State of two-dimensional long-period superstructure in the metastable Fe-Nd-B phase

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Ab initio calculation of the stability of one-dimensional long-period structures in the Cu₃Pd compound

Ab initio determination of the (001) antiphase-boundary energy in the D0₂₂ Ni₃V compound