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Abstract In this paper, we examine the cleavage fracture anisotropy in tantalum carbides, namely, TaC, α‐Ta2C, and ζ‐Ta4C3 − x, using density functional theory (DFT) calculations. Our investigation identifies the presence of multiple low‐energy cleavage planes indicating multiple potential pathways for crack propagation in these ceramics, even the low symmetry compounds. The anisotropy characteristics of cleavage fractures exhibited by α‐Ta2C and ζ‐Ta4C3 − xclosely align with the intrinsic fracture anisotropy observed in TaC. Notably, there exist at least three pyramidal planes in ζ‐Ta4C3 − xwhose cleavage energies are less than those of the carbon‐depleted basal planes, previously reported to have the lowest cleavage energy. The observed preference in experiments for cleavage along carbon‐depleted basal planes, exclusive of other identified low‐energy planes, points to factors beyond cleavage energy influencing cleavage plane preference.more » « lessFree, publicly-accessible full text available May 22, 2025
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The niobium hemicarbide (Nb2C) has at least three known polymorphs: a (Pnma or Pbcn), b (P31mÞ, and c (P63/mmc) as a function of temperature. Identification of these phases has been notoriously difficult particularly for the lower-temperature variations (a and b) because of their long-range vacancy ordering. In the current study, an overall Nb2C composition has been processed by hot isostatically pressing NbC and Nb powders together which did not fully homogenize. Using neutron diffraction and selected area electron diffraction, the C6 (P3m1) structure was identified in the Nb2C. The formation pathway for this phase is postulated from the high density of stacking faults observed in the NbC.more » « less