Mechanical properties of single crystals of transition metals diborides TMB2 (TM = Sc, Hf, Zr, Ti). Experiment and theory

Дуб, С. Н.; Sichkar, S. M.; Белоус, В.А.; Tolmacheva, G. N.; Лобода, П. І.; Bogomol, I.; Kysla, H. P.

doi:10.3103/s1063457617050021

Cited by 10 publications

(4 citation statements)

References 25 publications

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“…shear strengths or surface energies) is presented in the context of extrapolations grades, allowing • Room-temperature shear deformation of TiB 2 . Simulations of shear deformation provide useful insights for understanding of how dislocations nucleate and move in generally brittle UHTCs 82,83 . Furthermore, as diborides typically crystallize in layered structures (α, γ, ω) which can be viewed as different stackings of the transition metal planes, shearing may also induce transformation toughening 84 .…”

Section: Other Loading Conditions and Mlip's Transferabilitymentioning

confidence: 99%

Machine-learning potentials for nanoscale simulations of deformation and fracture: example of TiB2 ceramic

Lin,

Casillas-Trujillo,

Tasnadi

et al. 2023

Preprint

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Machine-learning interatomic potentials (MLIPs) offer a powerful avenue for simulations beyond length and timescales of ab initio methods. Their development for investigation of mechanical properties and fracture, however, is far from trivial since extended defects---governing plasticity and crack nucleation in most materials---are too large to be included in the training set. Using TiB2 as a model ceramic material, we propose a strategy for fitting MLIPs suitable to simulate mechanical response of monocrystals until fracture. Our MLIP accurately reproduces ab initio stresses and failure mechanisms during room-temperature uniaxial tensile deformation of TiB2 at the atomic scale (≈103 atoms). More realistic tensile tests (low strain rate, Poisson's contraction) at the nanoscale (≈104--106 atoms) require MLIP up-fitting, i.e. learning from additional ab initio configurations. Consequently, we elucidate trends in theoretical strength, toughness, and crack initiation patterns under different loading directions. To identify useful environments for further up-fitting, i.e., making the MLIP applicable to a wider spectrum of simulations, we assess transferability to other deformation conditions and phases not explicitly trained on.

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Section: Other Loading Conditions and Mlip's Transferabilitymentioning

confidence: 99%

Machine-learning potentials for nanoscale simulations of deformation and fracture: example of TiB2 ceramic

Lin,

Casillas-Trujillo,

Tasnadi

et al. 2023

Preprint

View full text Add to dashboard Cite

show abstract

“…Almost all UHTCs are borides, carbides, and nitrides of early transition metals such as Zr, Hf, Ti, and Ta [184,237]. UHTCs have high strength and hardness, good thermal shock resistance, and good chemical stability [238][239][240]. Their good properties at extreme high temperature allow them to be used in aerospace sharp-shaped hot-structures, leading edge parts on re-entry vehicles, etc.…”

Section: Mb 2 Matrix Ultra-high Temperature Ceramicsmentioning

confidence: 99%

“…Among the family of UHTCs, transition metal diboride (MB 2 ) belongs to the hexagonal crystal lattice and is easy to be textured under the external magnetic field or uniaxial pressure. MB 2 matrix ceramics can be prepared by both non-reactive sintering and reactive sintering which combines synthesis and densification into one step using elemental powders [239,243,244]. The high temperature oxidation resistance of pure MB 2 ceramics is limited due to the evaporation of B 2 O 3 above 1200 ℃, which makes oxygen diffuse more easily into MB 2 substrate.…”

Section: Mb 2 Matrix Ultra-high Temperature Ceramicsmentioning

confidence: 99%

Preparation and anisotropic properties of textured structural ceramics: A review

et al. 2019

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Ceramics are usually composed of randomly oriented grains and intergranular phases, so their properties are the statistical average along each direction and show isotropy corresponding to the uniform microstructures. Some methods have been developed to achieve directional grain arrangement and preferred orientation growth during ceramic preparation, and then textured ceramics with anisotropic properties are obtained. Texture microstructures give particular properties to ceramics along specific directions, which can effectively expand their application fields. In this review, typical texturing techniques suitable for ceramic materials, such as hot working, magnetic alignment, and templated grain growth (TGG), are discussed. Several typical textured structural ceramics including α-Al 2 O 3 and related nacre bioinspired ceramics, Si 3 N 4 and SiAlON, h-BN, MB 2 matrix ultra-high temperature ceramics, MAX phases and their anisotropic properties are presented.

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“…The phenomenon of pop-in is well studied for fcc [16,17], bcc [18] and hcp [19] metals, refractory materials (oxides [20,21], borides [22,23], nitrides [9,24], carbides [25]), semiconductors [26] and ionic crystals [27]. However, the pop-in response of molecular single crystals remains poorly investigated [28].…”

Section: Introductionmentioning

confidence: 99%

Estimate of theoretical shear strength of C60 single crystal by nanoindentation

2021

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The onset of plasticity in a single crystal C60 fullerite was investigated by nanoindentation on the (111) crystallographic plane. The transition from elastic to plastic deformation in a contact was observed as pop-in events on loading curves. The respective resolved shear stresses were computed for the octahedral slip systems $$\langle{01}\overline{1}\rangle\left\{ {{111}} \right\}$$ ⟨ 01 1 ¯ ⟩ 111 , supposing that their activation resulted in the onset of plasticity. A finite element analysis was applied, which reproduced the elastic loading until the first pop-in, using a realistic geometry of the Berkovich indenter blunt tip. The obtained estimate of the C60 theoretical shear strength was about $${1}/{11}$$ 1 / 11 of the shear modulus on {111} planes. Graphical abstract

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Mechanical properties of single crystals of transition metals diborides TMB2 (TM = Sc, Hf, Zr, Ti). Experiment and theory

Cited by 10 publications

References 25 publications

Machine-learning potentials for nanoscale simulations of deformation and fracture: example of TiB2 ceramic

Machine-learning potentials for nanoscale simulations of deformation and fracture: example of TiB2 ceramic

Preparation and anisotropic properties of textured structural ceramics: A review

Estimate of theoretical shear strength of C60 single crystal by nanoindentation

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