Bonding Effects on the Slip Differences in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>B</mml:mi><mml:mn>1</mml:mn></mml:math>Monocarbides

Leon, Nicholas De; Yu, Xiaoxiang; Yu, Hang; Weinberger, Christopher R.; Thompson, Gregory B.

doi:10.1103/physrevlett.114.165502

Cited by 64 publications

(46 citation statements)

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“…The mechanical strength of conventionally synthesized TaC is due to (111) slip planes along stacking faults in the crystallites. 16,17 The formation energy of stacking faults in face-centered cubic lattices can increase dramatically with pressure 64 and this, together with the small grain size, suggests that TaC synthesized through the HPHT route has a much lower defect density. In fact, if the defect density decreases sufficiently that their average separation becomes comparable to the grain size, it is possible that other failure mechanisms become more relevant, at higher strength compared to conventionally synthesised TaC.…”

Section: Methodsmentioning

confidence: 99%

“…8,14,15 The dominant mechanism responsible for the material strength was identified as a slip along the (111) planes due to inherent stacking faults in TaC. 16,17 Recent reports studied the effects of Al and Si 3 N 4 as sintering aids on the formation of TaC ceramics, 18 which effectively increase the density and strength of sintered materials. With the advancement of experimental technology, higher quality stoichiometric TaC samples have been obtained under high temperature and pressure.…”

Section: Introductionmentioning

confidence: 99%

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Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations

Sun

Kuang

Liang

et al. 2020

Phys. Chem. Chem. Phys.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations

Sun

Kuang

Liang

et al. 2020

Phys. Chem. Chem. Phys.

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“…It is generally considered that the group IV carbides slip on {011} planes, while the group V carbides slip on {111}. [96][97][98][99][100][101][102] This therefore raised the interesting question of what is the dominant slip system of (Zr,Hf,Nb,Ta)C. In recent work by Csanadi et al 70 they found from analysis of slip traces in micropillar compression experiments (effectively single crystal) that the dominant slip system for the monocarbides of Ta and Hf, and (Zr,Hf,Nb,Ta)C, was {110} h1…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Review of high entropy ceramics: design, synthesis, structure and properties

2019

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“…HfC, a group IVB cubic carbide, exhibits preferential slip on the {110} planes, while TaC, a group VB cubic carbide, exhibits slip on {111} planes at low temperatures . This difference is associated with an intrinsic stable stacking fault in TaC that is absent in HfC, which is created by the extra d ‐shell electron bonding differences between the TMCs. Even though the structures are equivalent, these types of subtle differences in bonding characteristics have a profound impact on the low‐temperature deformation mechanisms.…”

Section: Introductionmentioning

confidence: 99%

Review of phase stability in the group IVB and VB transition‐metal carbides

Weinberger

Thompson

2018

J Am Ceram Soc

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This review summarizes the phase stability in the group IVB (Ti‐C; Zr‐C; Hf‐C) and group VB (V‐C; Nb‐C; Ta‐C) transition‐metal carbides. The order parameter functional (OPF) method and density functional theory (DFT) method have been used to predict phase equilibria in these systems. Extensive experimental investigations have attempted to determine both phase stability as a function of composition as well the crystal structures present using X‐ray diffraction, neutron diffraction, electron backscatter detection, and selected area electron diffraction. These investigations have demonstrated that the structures that form are based on the close‐packing of the metal atoms and the arrangement of the carbon atoms in the octahedral interstices. In general, the rocksalt B1 phase is stable for all of the transition‐metal carbides, with their substoichiometry tolerance increasing with temperature; vanadium carbide is the exception due to its negative vacancy formation energy. Vacancy‐ordered M6C5 phases have been predicted and experimentally confirmed in both groups of carbides; however, kinetic limitations often inhibit the formation of vacancy‐ordered phases, which has contributed to controversy in phase identification. The vacancy‐ordered M4C3 phase has been predicted for select carbides and has only been observed in zirconium carbide. In contrast, the stacking fault phase ζ‐M4C3−x has been readily reported in the group VB carbides (but not in the group IVB carbides). The vacancy‐ordered M3C2 has been predicted by DFT for the group IVB carbides but not in the group VB carbides, whereas OPF predicts its stability in both carbides. Vacancy‐ordered M3C2 phases have been experimentally observed in the Ti‐C and Hf‐C systems. Finally, the M2C phase has been predicted in both group carbides, except for hafnium carbide, with an order‐disorder transition with temperature. These factors result in phase diagrams that are similar among all the carbides, but each phase diagram is unique due to subtle differences in bonding that result in slight differences in thermodynamically stable phases.

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Bonding Effects on the Slip Differences in theB1Monocarbides

Cited by 64 publications

References 31 publications

Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations

Mechanical properties of tantalum carbide from high-pressure/high-temperature synthesis and first-principles calculations

Review of high entropy ceramics: design, synthesis, structure and properties

Review of phase stability in the group IVB and VB transition‐metal carbides

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