FP-LAPW investigation of structural, electronic, and thermodynamic properties of Al3V and Al3Ti compounds

Boulechfar, R.; Ghémid, S.; Meradji, H.; Bouhafs, B.

doi:10.1016/j.physb.2010.06.053

Cited by 32 publications

(6 citation statements)

References 22 publications

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“…Experimentally determined unit cell dimensions of solid solutions of c-Al 99.4 V 0.6 and c-Al 98.2 V 1.8 are reported in [43,23] respectively. Although not observed experimentally, a metastable cubic L1 2 Al 3 V composition has been calculated, with good agreement between several calculations [44][45][46], giving an average unit cell dimension of a = 3.8990Å.…”

Section: Resultssupporting

confidence: 67%

A structural review of nanoscopic Al1−xTMx phase formation in the TMCln enhanced NaAlH4 system

Pitt¹,

Vullum²,

Sørby³

et al. 2012

Journal of Alloys and Compounds

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Section: Resultssupporting

confidence: 67%

A structural review of nanoscopic Al1−xTMx phase formation in the TMCln enhanced NaAlH4 system

Pitt¹,

Vullum²,

Sørby³

et al. 2012

Journal of Alloys and Compounds

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“…The Al 3 Ti alloy is almost uniformly compressed within the experimental accuracy; structural phase transition is not observed until 10 GPa at room temperature. The obtained compression curve can be explained by the reported bulk modulus of Al 3 Ti 17,18) and Birch-Murnaghan's equation of state. Figure 2 shows the series of X-ray diffraction profiles which are taken during the specimen is heated from 300-750 C at 10 GPa in hydrogen fluid.…”

Section: Methodssupporting

confidence: 54%

Hydrogenation of Al<SUB>3</SUB>Ti at High Pressure and High Temperature

et al. 2011

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An Al 3 Ti alloy was immersed in hydrogen at high pressures and high temperatures. An anomalous expansion of the Al 3 Ti metal lattice was observed by in situ powder X-ray diffraction measurements at 625 C and 10 GPa, suggesting that Al 3 Ti is hydrogenated to form Al 3 TiH x . The hydrogen content is roughly estimated to be x $ 0:4. However, the formed hydride phase is dehydrogenated during depressurization, and cannot be recovered at ambient conditions.

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“…A prominent exception to the 18– n rule is TiAl 3 : the prototype for a structure type that is adopted by 19 binary compounds. , This compound belongs to a broader TE 3 series consisting of three closely related structure types: AuCu 3 (as adopted by ScAl 3 ), ZrAl 3 , and TiAl 3 . − Each of these structures is based on ordered variants of the FCC structure. , In the AuCu 3 -type ScAl 3 , T atoms form a primitive cubic arrangement (through sharing square faces of their Al 12 cuboctahedral coordination environments) giving each T atom an octahedral arrangement of six T atom neighbors (Figure , left). In the ZrAl 3 type, this network is broken up by shifts in the stacking into layers of T cubes, reducing the number of T neighbors to five: four in the ab plane making square nets plus a fifth along c (Figure , middle).…”

Section: Introductionmentioning

confidence: 99%

Frustrated Packing in Simple Structures: Chemical Pressure Hindrance to Isolobal Bonds in the TiAl₃ type and ZrAl_2.6Sn_0.4

Kamp

Fredrickson

2021

Inorg. Chem.

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While simple close-packed arrangements convey a sense of optimization, they can, in fact, host competition between different types of interactions. The TiAl3 structure type, for example, represents one of a series of ordered TE3 variants (T = transition metal, E = main group element) of the face-centered cubic structure, alongside the AuCu3 and ZrAl3 types. These structures differ in their T-T connectivity corresponding to the 18–n rule: electronic pseudogaps occur at electron concentrations of 18–n/T atom, where n is the number of electron pairs each T atom shares with other T atoms in T-T isolobal bonds. Facile stacking variations interrelate these structures, presumably setting the stage for an electronically precise series. However, the prototype of the TiAl3 type itself violates the 18–n rule, with its count of 13 electrons/Ti atom calling for n = 5 rather than the 4 isolobal T-T bonds/T atom available in this type. Here, we investigate the factors underlying this deviation from the 18–n rule and their relation to the new TiAl3-type compound ZrAl3–x Sn x (x ∼ 0.4). First, the relative stabilities of the TiAl3 and ZrAl3 types are compared for TAl3 compounds (T = Zr and Ti). While for T = Zr, the structure adhering to the 18–n rule is highly preferred, for T = Ti, the energy difference essentially vanishes. This trend is connected through DFT-Chemical Pressure (CP) analysis to a tension that emerges in TiAl3 between the optimization of the T-T isolobal bonds and the space requirements of Al-Al contacts elsewhere. This picture elucidates the transition of ZrAl3 from its own type to the TiAl3-type upon partial Sn substitution in ZrAl2.6Sn0.4: the incorporation of Sn brings the electron count closer to that predicted for the TiAl3 type, while electronegativity and CP direct the larger Sn atoms to the site that resists isolobal bond formation in TiAl3.

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FP-LAPW investigation of structural, electronic, and thermodynamic properties of Al3V and Al3Ti compounds

Cited by 32 publications

References 22 publications

A structural review of nanoscopic Al1−xTMx phase formation in the TMCln enhanced NaAlH4 system

A structural review of nanoscopic Al1−xTMx phase formation in the TMCln enhanced NaAlH4 system

Hydrogenation of Al<SUB>3</SUB>Ti at High Pressure and High Temperature

Frustrated Packing in Simple Structures: Chemical Pressure Hindrance to Isolobal Bonds in the TiAl₃ type and ZrAl_2.6Sn_0.4

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FP-LAPW investigation of structural, electronic, and thermodynamic properties of Al3V and Al3Ti compounds

Cited by 32 publications

References 22 publications

A structural review of nanoscopic Al1−xTMx phase formation in the TMCln enhanced NaAlH4 system

A structural review of nanoscopic Al1−xTMx phase formation in the TMCln enhanced NaAlH4 system

Hydrogenation of Al<SUB>3</SUB>Ti at High Pressure and High Temperature

Frustrated Packing in Simple Structures: Chemical Pressure Hindrance to Isolobal Bonds in the TiAl3 type and ZrAl2.6Sn0.4

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Frustrated Packing in Simple Structures: Chemical Pressure Hindrance to Isolobal Bonds in the TiAl₃ type and ZrAl_2.6Sn_0.4