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

Journal Article · · Rendiconti Lincei. Scienze Fisiche e Naturali

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.

Research Organization:
Carnegie Mellon Univ., Pittsburgh, PA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); USDOE
Grant/Contract Number:
SC0014506; AC02-05CH11231
OSTI ID:
1984125
Alternate ID(s):
OSTI ID: 1983940
Journal Information:
Rendiconti Lincei. Scienze Fisiche e Naturali, Vol. 34; Conference: Updated journal information. NM; ISSN 2037-4631
Publisher:
SpringerCopyright Statement
Country of Publication:
United States
Language:
English

References (41)

Al-Pd (Aluminum-Palladium) journal April 2003
Generalized Gradient Approximation Made Simple journal October 1996
Metallic Phase with Long-Range Orientational Order and No Translational Symmetry journal November 1984
Atomic clusters in icosahedralF-type quasicrystals journal December 2000
Cell geometry for cluster-based quasicrystal models journal January 1991
Reassessment of the Al–Mn system and a thermodynamic description of the Al–Mg–Mn system journal September 2007
A study of phase equilibria in the Al-rich part of the Al-Mn alloy system journal December 2008
Projector augmented-wave method journal December 1994
Kristallstruktur von PdAl.r journal September 1977
Caged clusters in Al 11 Ir 4 : Structural transition and insulating phase journal August 2013
Thermodynamically Improbable Phase Diagrams journal April 1991
Prediction of stable insulating intermetallic compounds journal March 2013
The structure of the high-temperature phase MnAl(h) and the displacive transformation from MnAl(h) into Mn5Al8 journal June 1990
Cluster-packing geometry for Al-based F-type icosahedral alloys journal April 2013
Thermodynamic assessment of the Al–Pd system journal January 2006
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
The Third Law of Thermodynamics and low temperature phase stability journal January 2004
Mn-Pd (manganese-palladium) journal October 1993
Neutron and X-ray single-crystal study of the AlPdMn icosahedral phase journal December 1992
Ab initiobased modeling ofi-AlPdMn journal April 2000
A contribution to the Al–Pd–Mn phase diagram journal August 1999
Structure and stability of Al 2 Fe and Al 5 Fe 2 : First-principles total energy and phonon calculations journal January 2012
The crystal structure of the ternary alloy α(AlMnSi) journal May 1966
Production and characterization of single quasicrystals of the Al-Pd-Mn icosahedral phase journal January 1995
The crystal structure of λ-Al4Mn journal September 1997
Crystal and quasicrystal structures in Al-Mn-Si alloys journal December 1985
The crystal and magnetic structure of tetragonal Pd3Mn journal May 1991
The atomic arrangement of an Al-Pd-Mn decagonal quasicrystal studied by high-resolution electron microscopy journal February 1993
The structure of an Al-Pd decagonal quasicrystal studied by high-resolution electron microscopy journal September 1994
Atomic and electronic structure of icosahedral Al-Pd-Mn alloys and approximant phases journal June 1995
Atomic structure of a decagonal Al-Pd-Mn phase journal December 2017
Crystal structure of a new orthorhombic Al72Pd18Mn5Si5 approximant phase journal September 2010
Low-temperature structure ofξ′-Al-Pd-Mn optimized byab initiomethods journal November 2011
Structure of μ-MnAl4 with composition close to that of quasicrystal phases journal February 1989
Ab initio calculations of cohesive energies of Fe -based glass-forming alloys journal October 2004
Structure of quasicrystalline approximant phase in the Al[sbnd]Pd[sbnd]Mn system journal October 1996
Spontaneous formation of thermodynamically stable Al-Cu-Fe icosahedral quasicrystal from realistic atomistic simulations journal February 2020
Empirical oscillating potentials for alloys from ab initio fits and the prediction of quasicrystal-related structures in the Al-Cu-Sc system journal March 2012
Entropically Favored Ordering: The Metallurgy of Al 2 Cu Revisited journal June 2001
Crystalline phases related to a decagonal quasicrystal. I. A single-crystal X-ray diffraction study of the orthorhombic Al3Mn phase journal February 1994

Figures / Tables (12)

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Table 3(p. 5)table Table 3
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17 WIND ENERGY
36 MATERIALS SCIENCE
Quasicrystal
Icosahedral Al–Mn–Pd
Structure
Enthalpy