Abstract
A disordered stoichiometric Al3Fe phase was obtained when synthesizing Al8Fe3 by the spark plasma sintering (SPS) approach and its crystal structure was determined by the single-crystal X-ray diffraction (SXRD) techniques. The refined structure is an isotype of the reported Al5Fe2 phase, only different in the site occupation factors (s. o. f.) of Al2 and Al3 atoms, which was refined to be 0.431 (13) and 0.569 (13), respectively. Stimulated by the structural refinement results, an ordered stoichiometric Al3Fe phase was established. First-principles calculations reveal that the ordered Al3Fe phase is mechanically and dynamically stable and has a much lower value of enthalpy of formation than any other proposed Al3Fe phases, although it is also metallic and metastable.
Highlights
The complex intermetallic compounds in the Al–Fe binary alloy system have been extensively studied for their high hardness, high wear resistance, high corrosion resistance, and light weight properties applied in the industrial field [1,2,3,4,5]
The detailed crystal structure information of the present phase has been accepted by the Cambridge Crystallographic
All data sets collected by a four-circle single crystal X-ray diffractometer (Bruker D8 Venture, Bruker AXS GmbH, Karlsruhe, Germany) have been published at the public repository Mendeley Data: https://data.mendeley.com/datasets/cgp7jbwghm/3
Summary
The complex intermetallic compounds in the Al–Fe binary alloy system have been extensively studied for their high hardness, high wear resistance, high corrosion resistance, and light weight properties applied in the industrial field [1,2,3,4,5]. Later its crystal structure has been generally accepted to be the λ-Al13 Fe4 phase with C2/m space group [15,16,17]. An icosahedral quasicrystal phase was reported to form in a melt-spun Al75 Fe25 alloy by the selected area electron diffraction patterns (SAED) [18]. A new alloy mineral named Hollisterite with nominal Al2.89 Fe0.77 Cu0.32 Si0.02 composition was indexed to be monoclinic C2/m Al13 Fe4 -type structure by single-crystal electron backscatter diffraction (EBSD) [19]
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