Quasi-particle lifetimes effects on deviations from Vegard’s rule in Ag-Pd disordered alloys

Bruno, E.; Ginatempo, B.; Giuliano, E. S.

doi:10.1007/bf03185465

Cited by 4 publications

(1 citation statement)

References 9 publications

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“…In this representation, the deviation in the literature values (green hexagons) from the simplified linear trend of Vegard’s law [ 41 ] is visible as a convexity in the estimated lattice parameter, always lying below the straight line between the

and

limits [ 40 , 42 , 43 ]. The data from the XRD measurement are comparable in magnitude but do not exhibit the expected deviation from Vegard’s law.…”

Section: Samples’ Preparation and Characterizationmentioning

confidence: 99%

Revisiting Electronic Topological Transitions in the Silver–Palladium (AgcPd1−c) Solid Solution: An Experimental and Theoretical Investigation

Reiter,

Marmodoro,

Mardare

et al. 2024

Materials

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Multiple thick film samples of the AgcPd1−c solid solution were prepared using physical vapour deposition over a borosilicate glass substrate. This synthesis technique allows continuous variation in stoichiometry, while the distribution of silver or palladium atoms retains the arrangement into an on-average periodic lattice with smoothly varying unit cell parameters. The alloy concentration and geometry were measured over a set of sample points, respectively, via energy-dispersive X-ray spectroscopy and via X-ray diffraction. These results are compared with ab initio total energy and electronic structure calculations based on density functional theory, and using the coherent potential approximation for an effective medium description of disorder. The theoretically acquired lattice parameters appear in qualitative agreement with the measured trends. The numerical study of the Fermi surface also shows a variation in its topological features, which follow the change in silver concentration. These were related to the electrical resistivity of the AgcPd1−c alloy. The theoretically obtained variation exhibits a significant correlation with nonlinear changes in the resistivity as a function of composition. This combined experimental and theoretical study suggests the possibility of using resistivity measurements along concentration gradients as a way to gain some microscopic insight into the electronic structure of an alloy.

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and

limits [ 40 , 42 , 43 ]. The data from the XRD measurement are comparable in magnitude but do not exhibit the expected deviation from Vegard’s law.…”

Section: Samples’ Preparation and Characterizationmentioning

confidence: 99%

Revisiting Electronic Topological Transitions in the Silver–Palladium (AgcPd1−c) Solid Solution: An Experimental and Theoretical Investigation

Reiter,

Marmodoro,

Mardare

et al. 2024

Materials

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show abstract

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Curtarolo

Morgan

Ceder

2005

Calphad

334

320

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systems in which the ab initio method predicts that no compounds are stable). A detailed comparison to experimental data confirms the high accuracy with which ab initio methods can predict ground states. A 2 B 2 hcp superstructure for RhRu, and an A 2 B 4 hcp superstructure for RhRu 2 (Appendix (XI)). In addition, we find two new crystal structures which are not superstructures of fcc, bcc or hcp: MoZr 3 and Mo 5 Ti (for Mo 5 Ti, MoZr 5 , and Nb 5 Ru) (Appendix (XII)). II. THE LIBRARY: ALLOYS AND STRUCTURESBinary alloys. Our calculated library contains 80 binary intermetallic alloys. The alloys include the binaries that can be made from row 5 transition metals, as well as some systems with Aluminum, Gold, Magnesium, Platinum, Scandium, Sodium, Titanium, and Technetium. The alloys are: AgAu, AgCd, AgMg, where the superscript * indicates the systems in which the high throughput ab initio method predicts that no compounds are stable: 57 alloys form compounds and 23 are non compound forming.Structures and their prototypes. The library contains 176 crystal structures. Many of these have the same structure type but with different compositions of occupancies, for example, AB 3 and A 3 B (also AB and BA if the point groups of atomic positions of A and B are different), so the number of distinct prototypes is 101. The various concentrations are listed in the table below.TcZr-B2 TABLE 6: Experimentally unknown, non-identified or speculated compounds and ab initio predictions (21 entries). 48 C. Experimental solid solutions, two-phases and "not studied" regions and possible ab initio predictions Experimental non-compound ⇔ ab initio compound System Experimental resultAb initio result Ag-Au short-range order 950 • C Ag 4 Au-D1a/tie-line Ag-Au short-range order 950 • C Ag 3 Au-L1 2 /D0 23 /Al 3 Pu/NbPd 3 /D0 22 /D0 24 Ag-Au short-range order 950 • C Ag 2 Au-C37/MoPt 2 Ag-Au short-range order 950 • C AgAu-L1 0 Ag-Au short-range order 950 • C AgAu 2 -C37/MoPt 2 Ag-Au short-range order 950 • C AgAu 3 -L1 2 /D0 22 /D0 23 Ag-Cd fcc solid solution Ag 3 Cd-D0 22 /D0 24

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Density functional calculations on hydrogen in palladium–silver alloys

Løvvik

Olsen

2002

Journal of Alloys and Compounds

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Quasi-particle lifetimes effects on deviations from Vegard’s rule in Ag-Pd disordered alloys

Cited by 4 publications

References 9 publications

Revisiting Electronic Topological Transitions in the Silver–Palladium (AgcPd1−c) Solid Solution: An Experimental and Theoretical Investigation

Revisiting Electronic Topological Transitions in the Silver–Palladium (AgcPd1−c) Solid Solution: An Experimental and Theoretical Investigation

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Density functional calculations on hydrogen in palladium–silver alloys

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