Crystal structure and high-pressure studies of WAl2, an aluminide crystallizing with the CrSi2 structure type

Gu, Qinfen; Jung, Daniel Y.; Krauß, G.; Steurer, Walter

doi:10.1016/j.jssc.2008.06.053

Cited by 8 publications

(4 citation statements)

References 19 publications

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“…Fig. 2(a) shows the (001) primitive cell (1-supercell) of WAl 2 (space group type P6 4 22, number 181) [26] that contains three layers of WAl 2 . A slab with boundaries    …”

Section: Notationsmentioning

confidence: 99%

Categorization of surface polarity from a crystallographic approach

Hinuma

Kumagai

Oba

et al. 2016

Computational Materials Science

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With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and electronic properties of materials. Within this approach, polar and nonpolar slabs require different levels of treatment, as any polar instability must be compensated on a case-by-case basis in the former. This article proposes an efficient algorithm based on isometries to identify whether a slab with the given surface orientation would be intrinsically polar, and if not, to obtain information on where to cleave the bulk crystal to obtain a stoichiometric nonpolar slab and whether reconstruction is necessary to generate a stoichiometric slab that is not polar.

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“…Fig. 2(a) shows the (001) primitive cell (1-supercell) of WAl 2 (space group type P6 4 22, number 181) [26] that contains three layers of WAl 2 . A slab with boundaries    …”

Section: Notationsmentioning

confidence: 99%

Categorization of surface polarity from a crystallographic approach

Hinuma

Kumagai

Oba

et al. 2016

Computational Materials Science

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“…On the other hand, the chemically homologous phase CrSi 2 crystallizes in a closely related structure type, bearing its own name. At the same time, WSi 2 [5] is found in MoSi 2 ‐type, while WAl 2 [6] displays CrSi 2 type structure. This analogy would indicate rather the opposite composition in the case of mentioned aluminides of chromium and gold, which lead even to consideration of AlCr 2 as an anti‐MoSi 2 type.…”

Section: Introductionmentioning

confidence: 90%

Crystal Structures of AlCr₂ and MoSi₂: Same Structure Type vs. Different Bonding Pattern

Milosavljević

Burkhardt

Moll

et al. 2021

Chemistry A European J

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In a joint effort utilizing modified sample preparation, microscopy, X-ray diffraction and micro-fabrication, it became possible to prepare single crystals of the "hidden" phase AlCr 2 . High-resolution X-ray diffraction analysis is described in detail for two crystals with the similar overall composition, but different degree of disorder, which seems to be the main cause for the differing unit cell parameters. Chemical bonding analysis of AlCr 2 in comparison to prototypical MoSi 2 shows pronounced differences reflecting the interchange of main group element vs. transition metal as majority component.

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“…Some intermetallic compounds become only thermodynamically stable at pressures on the order of gigapascals (GPa). − Many of them were synthesized below 10 GPa using a large-volume multianvil press (LVP). Recently, the synthesis of intermetallic compounds exceeding 10 GPa using a laser-heated diamond anvil cell (LHDAC) has been reported, for example, for Cu 3 Pb and WAl 2 . Among the various intermetallic compounds, those composed of transition-metal and metalloid elements have promising physical properties because of their unique electronic structures derived from the intermediate chemical bonds among the covalent, ionic, and metallic bonding.…”

Section: Introductionmentioning

confidence: 99%

“…Recently, the synthesis of intermetallic compounds exceeding 10 GPa using a laser-heated diamond anvil cell (LHDAC) has been reported, for example, for Cu 3 Pb 9 and WAl 2 . 10 Among the various intermetallic compounds, those composed of transition-metal and metalloid elements have promising physical properties because of their unique electronic structures derived from the intermediate chemical bonds among the covalent, ionic, and metallic bonding. To date, the high-pressure synthesis of intermetallic compounds between transition-metal and metalloid elements has been almost exclusively performed with the LVP.…”

Section: Introductionmentioning

confidence: 99%

Crystal and Electronic Structures of MoSi₂-Type CrGe₂ Synthesized under High Pressure

et al. 2021

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Chromium germanides, namely, Nowotny chimney-ladder-phase CrGe1.77 and MoSi2-type CrGe2, were synthesized above 15 GPa or more via laser heating using a diamond anvil cell (LHDAC). MoSi2-type CrGe2, which is the most Ge-rich compound in the Cr–Ge system, crystallizes in the tetragonal structure with a space group of I4/mmm (no. 139) and lattice parameters of a = 3.24919(6) Å and c = 8.0523(3) Å and is isostructural with MoSi2. MoSi2-type CrGe2 has a deep pseudogap caused by the splitting of 3d orbitals with Cr, as evidenced by ab initio calculation. In this article, we have succeeded in synthesizing a binary compound between transition-metal and metalloid elements for the first time at high pressures above 10 GPa using the LHDAC. This pathway opens the possibility to explore more compounds in this system and may provide new insights into the fundamental interaction between these two elements.

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Crystal structure and high-pressure studies of WAl2, an aluminide crystallizing with the CrSi2 structure type

Cited by 8 publications

References 19 publications

Categorization of surface polarity from a crystallographic approach

Categorization of surface polarity from a crystallographic approach

Crystal Structures of AlCr₂ and MoSi₂: Same Structure Type vs. Different Bonding Pattern

Crystal and Electronic Structures of MoSi₂-Type CrGe₂ Synthesized under High Pressure

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Crystal structure and high-pressure studies of WAl2, an aluminide crystallizing with the CrSi2 structure type

Cited by 8 publications

References 19 publications

Categorization of surface polarity from a crystallographic approach

Categorization of surface polarity from a crystallographic approach

Crystal Structures of AlCr2 and MoSi2: Same Structure Type vs. Different Bonding Pattern

Crystal and Electronic Structures of MoSi2-Type CrGe2 Synthesized under High Pressure

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Product

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Crystal Structures of AlCr₂ and MoSi₂: Same Structure Type vs. Different Bonding Pattern

Crystal and Electronic Structures of MoSi₂-Type CrGe₂ Synthesized under High Pressure