Ab-initio modeling and experimental investigation of properties of ultra-high temperature solid solutions TaxZr1-xC

Vorotilo, S.; Sidnov, K.; Mosyagin, Igor; Khvan, A.; Левашов, Е. А.; Пацерa, Е. И.; Abrikosov, Igor A.

doi:10.1016/j.jallcom.2018.11.219

Cited by 23 publications

(5 citation statements)

References 57 publications

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“…Vorotilo et al investigated solid-solutions of TaC and ZrC in the rocksalt structure with full occupation of cation and anion positions. [64] Computed lattice parameters and bulk moduli of solid solutions follow a rule of mixture and agree with experimental data. The enthalpy of mixing ΔH of intermediate compositions Ta x Zr 1-x C is negative for all x with TaB 160 6 [47] 47 4 [37] 3037 20 [48] a maximum ΔH ¼-0.030 eV atom -1 at x ¼ 0.625.…”

Section: Zrb2supporting

confidence: 67%

Polymer‐Derived Ultra‐High Temperature Ceramics (UHTCs) and Related Materials

et al. 2019

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Ultra‐high temperature ceramics (UHTCs) represent an emerging class of materials capable of providing mechanical stability and heat dissipation upon operation in extreme environments, e.g., extreme heat fluxes, chemically reactive plasma conditions. In the last few decades, remarkable research efforts and progress were done concerning the physical properties of UHTCs as well as their processing. Moreover, there are vivid research activities related to developing synthetic access pathways to UHTCs and related materials with high purity, tunable composition, nano‐scaled morphology, or improved sinterability. Among them, synthesis methods considering preceramic polymers as suitable precursors to UHTCs have received increased attention in the last few years. As these synthesis techniques allow the processing of UHTCs from the liquid phase, they are highly interesting, e.g., for the fabrication of ultra‐high temperature ceramic composites (UHT CMCs), additive manufacturing of UHTCs, etc. In the present review, UHTCs are in particular discussed within the context of their physical properties as well as energetics. Moreover, various synthesis methods using preceramic polymers to access UHTCs and related materials (i.e., (nano)composites thereof with silica former phases) are summarized and critically evaluated.

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Section: Zrb2supporting

confidence: 67%

Polymer‐Derived Ultra‐High Temperature Ceramics (UHTCs) and Related Materials

et al. 2019

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“…With the increase of Hf or Zr content, the lattice constant and volume of Ta 1-x Hf x C and Ta 1-x Zr x C solid solution ceramics increase, which are mainly attributed to the larger atomic radii of Hf (1.58Å) and Zr (1.55Å) than Ta (1.45Å). In addition, the change of the lattice constant of Ta 1-x Hf x C and Ta 1-x Zr x C solid solution ceramics with the doping content is also in agreement with the experiment[50,51].…”

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confidence: 86%

Structural stability, hardness, fracture toughness and melting points of Ta1-xHfxC and Ta1-xZrxC ceramics from first-principles

Zhang

Liu

Yan

et al. 2020

Preprint

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We systematic investigated the influence of substitution of Hf and Zr atoms for Ta atoms in TaC using first-principles supercell (SC) method and virtual crystal approximation (VCA) methods, including the impurity formation energy, lattice constant, volume, elastic constants, elastic moduli, melting points, fracture toughness and density of states of the Ta 1-x Hfx C and Ta1-x Zrx C ceramics in the whole range of content 0≤ x ≤1. Our calculated results show that the stability of Ta 1-x Hf x C and Ta 1-x Zrx C increases with the increase of Hf and Zr content, and Ta1-x Zrx C is more stable than Ta1-x Hfx C at the same content of Hf and Zr. The lattice constants and volumes dilate with the increase of Hf and Zr content. Furthermore, Ta1-x Hfx C and Ta1-x Zrx C carbides are mechanically stable and brittle. The bulk modulus of Ta1-x Hfx C and Ta1-x Zrx C decreases with the increasing content of Hf and Zr. Moreover, the hardness, fracture toughness, and melting point of Ta1-x Hf x C and Ta1-x Zrx C solid solutions have the peak. In particular, Ta0.8Hf0.2C has the highest hardness, largest fracture toughness and highest melting temperature.

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“…In addition, introducing metal elements into binary carbides to form multicomponent solid solution to avoid the homogeneity problem of the multiphase ceramics is another promising way to improve the oxidation resistance. The introduction of TaC into ZrC to form (Ta,Zr)C increases the melting point (∼3930 ℃, 8TaC-1ZrC, molar ratio) and improves oxidation and ablation resistance of (Ta,Zr)C [16][17][18]. The oxidation resistance of non-stoichiometric (Zr,Hf,Ti)C is better than that of its constituent binary carbides [19].…”

Section: Introduction mentioning

confidence: 99%

Oxidation behavior of boron-containing (Zr,Ti)C _xB _y solid solution ceramics at 1600 °C in air

Lun,

Zeng,

Xiong

et al. 2023

Journal of Advanced Ceramics

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Multicomponent boron-containing carbide coatings (i.e., (Zr,Ti)C x B y ) on a C/C composite show good ablation resistance. However, the high-temperature oxidation behavior of this new type of boron-containing (Zr,Ti)C x B y solid solution ceramics has not been clarified yet. The present work fabricated (Zr,Ti)C x B y solid solution block ceramics by spark plasma sintering, and their oxidation behavior at 1600 ℃ in air (N 2 -20-vol% O 2 ) was investigated for the first time. The effects of boron on the oxidation resistance of (Zr,Ti)C x B y ceramics were examined. The results indicate that the (Zr,Ti)C x B y ceramics display good oxidation resistance with the parabolic rate law describing the oxidation process. After the trace solution of boron (0.5 wt%) into (Zr,Ti)C x , the oxidation resistance of carbide ceramics is significantly enhanced, leading to a decrease of 30% in the oxidation rate constant. The formed oxide scale in the (Zr,Ti)C x B y ceramics is dense, and the interlayer shows stronger ability to inhibit inward diffusion of oxygen. In addition, the introduction of boron leads to more negative binding energy of (Zr,Ti)C x B y and improves the oxidation resistance of carbides.

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Ab-initio modeling and experimental investigation of properties of ultra-high temperature solid solutions TaxZr1-xC

Cited by 23 publications

References 57 publications

Polymer‐Derived Ultra‐High Temperature Ceramics (UHTCs) and Related Materials

Polymer‐Derived Ultra‐High Temperature Ceramics (UHTCs) and Related Materials

Structural stability, hardness, fracture toughness and melting points of Ta1-xHfxC and Ta1-xZrxC ceramics from first-principles

Oxidation behavior of boron-containing (Zr,Ti)C _xB _y solid solution ceramics at 1600 °C in air

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Ab-initio modeling and experimental investigation of properties of ultra-high temperature solid solutions TaxZr1-xC

Cited by 23 publications

References 57 publications

Polymer‐Derived Ultra‐High Temperature Ceramics (UHTCs) and Related Materials

Polymer‐Derived Ultra‐High Temperature Ceramics (UHTCs) and Related Materials

Structural stability, hardness, fracture toughness and melting points of Ta1-xHfxC and Ta1-xZrxC ceramics from first-principles

Oxidation behavior of boron-containing (Zr,Ti)C x B y solid solution ceramics at 1600 °C in air

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Oxidation behavior of boron-containing (Zr,Ti)C _xB _y solid solution ceramics at 1600 °C in air