Formation enthalpies of Al–Mn–Pd and the structure of the i-AlMnPd quasicrystal

Mihalkovič, Marek; Widom, Michael

doi:10.1007/s12210-023-01165-1

Title: Formation enthalpies of Al–Mn–Pd and the structure of the i-AlMnPd quasicrystal

Journal Article · 06 June 2023 · Rendiconti Lincei. Scienze Fisiche e Naturali

DOI: https://doi.org/10.1007/s12210-023-01165-1 · OSTI ID:1984125

Mihalkovič, Marek;

Abstract This paper reports formation enthalpies of phases in the Al–Mn–Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures as reported in the assessed phase diagrams of the ternary and its binary alloy subsystems (Al–Mn, Al–Pd, and Mn–Pd), as well as additional reported or hypothetical structures. Icosahedral and decagonal quasicrystalline approximants are among the structures that we predict to be stable, or nearly so. Our results suggest the need for careful experimental reexamination of phase stability in each of the alloy systems, in tandem with further efforts to refine crystallographic and ab-initio structures.

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Research Organization:: Carnegie Mellon University, Pittsburgh, PA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-05CH11231; SC0014506

OSTI ID:: 1984125

Journal Information:: Rendiconti Lincei. Scienze Fisiche e Naturali, Journal Name: Rendiconti Lincei. Scienze Fisiche e Naturali Journal Issue: 3 Vol. 34; ISSN 2037-4631

Publisher:: Springer Science + Business MediaCopyright Statement

Country of Publication:: Italy

Language:: English

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36 MATERIALS SCIENCE
Enthalpy
Icosahedral Al–Mn–Pd
Quasicrystal
Structure

Title: Formation enthalpies of Al–Mn–Pd and the structure of the i-AlMnPd quasicrystal

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