Roles of silicon-layer in Ti3SiC2 materials response to helium irradiation: New insights from first-principles calculation

Zhang, H.F.; Yao, Baodian; Shi, Liqun; O’Connor, D.J.; Huang, Yrjö Jun; Zhang, J.Y.; Ding, W. M.; Wang, Y.X.

doi:10.1016/j.actamat.2015.07.015

Cited by 36 publications

(28 citation statements)

References 42 publications

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“…Some of such phases have also been reported to have good irradiation damage tolerance [7][8][9][10][11][12][13][14][15][16], which leads them to be candidate materials for future fission and fusion reactors with much higher burn-up, requiring the materials to survive up to 200 dpa [17,18]. Ti 3 AlC 2 [10,12,13,19,20] and Ti 3 SiC 2 [7,14,21,22] are two major MAX phases.…”

Section: Introductionmentioning

confidence: 99%

He+ irradiation induced cracking and exfoliating on the surface of Ti3AlC2

Shen

et al. 2017

Journal of Nuclear Materials

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We report a systematic study of the effects of a 400 keV helium ion beam irradiation on the surface morphology and crystal structure of Ti 3 AlC 2 by combined scanning electron microscopy, grazing incidence X-ray diffraction and transmission electron microscopy. Helium irradiation experiments were performed at both room temperature and 500 o C, respectively, with fluence up to 2.0 × 10 17 He + /cm 2. After irradiation, intragranular orientated cracks grew along the (10 1 0) Ti3AlC2 plane and the surface has started to exfoliate. The formation of the cracks is mainly attributed to the reduction of the lattice parameter along the a direction induced by ion irradiation, and the crack growth is affected by the grain size and the content of impurity phase TiAl 3. The surface exfoliation is due to the blistering of He bubbles at the projected depth.

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Section: Introductionmentioning

confidence: 99%

He+ irradiation induced cracking and exfoliating on the surface of Ti3AlC2

Shen

et al. 2017

Journal of Nuclear Materials

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“…The variation in bond length with the applied pressure has a close contact with the bonding characteristics. The 3.282 (LDA) 3.3 10 3.3174 32 14.405 (LDA) 14.6 10 14.6304 32 3.3294 10 3.334 33 14.556 10 14.600 33 3.319 34 14.604 34 3.3183 35 14.6178 35 3.327 36 The available experimental data on Hf-Al-C and Ti-Al-C system are listed for comparison.…”

Section: Structures and Bonding Of Zr-al-c Systemsmentioning

confidence: 99%

“…The deficiency of the knowledge about these nanolaminates’ properties greatly limits the practical application of these materials. Density functional theory (DFT), as an essential research tool in material field, has gained a series of achievements in the exploration of MAX phase and predicted plenty of properties . However, the investigations on the Zr–Al–C system are still deficient.…”

Section: Introductionmentioning

confidence: 99%

“…Density functional theory (DFT), as an essential research tool in material field, has gained a series of achievements in the exploration of MAX phase and predicted plenty of properties. 9,[14][15][16][17][18] However, the investigations on the Zr-Al-C system are still deficient. Despite the structural similarity between Zr-Al-C nanolaminates, the distinctions of the compositional blocks and the stacking sequences are likely to cause differences in material properties, which need an urgent theoretical investigation and prediction.…”

Section: Introductionmentioning

confidence: 99%

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Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles

et al. 2017

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By means of first principles calculations, Zr–Al–C nanolaminates have been studied in the aspects of chemical bonding, elastic properties, mechanical properties, electronic structures, and vacancy stabilities. Although the investigated Zr–Al–C nanolaminates show crystallographic similarities, their predicated properties are very different. For (ZrC)nAl3C2 (n = 2, 3, 4), the Zr–C bond adjacent to the Al–C slab with the C atom intercalated in the Zr layers is the strongest, but the one with the C atom intercalated between the Zr layer and Al layer is the weakest. In contrast, the situation for (ZrC)nAl4C3 (n = 2, 3) is just the opposite. For Zr–Al–C nanolaminates, the calculated bulk, shear and Young's modulus increase in the sequence of Zr2AlC < Zr3AlC2 < Zr2Al4C5 < Zr3Al4C6 < Zr2Al3C4 < Zr3Al3C5 < Zr4Al3C6. The (ZrC)nAl3C2 (n = 2, 3, 4) series exhibit the most outstanding elastic properties. In the presence of the external pressure, the bulk and shear moduli exhibit a linear response to the pressure, except for Zr2AlC and Zr3AlC2, both of which belong to the so‐called MAX phases. The two materials also exhibit very distinct properties in the strain‐stress relationship, electronic structures and vacancy stabilities. As the intercalated Al layers increase, the formation energy of VZr and VAl increases, while the formation energy of VC decreases.

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“…12 The previous theoretical studies of the MAX phase materials particularly focus on the single He atom behaviors, such as the energetically favorable interstitial sites for a single He atom to occupy and relevant effects. 8,[13][14][15] It should be noted that previous experimental observations showed that the He atoms implanted in MAX phase materials usually form clusters with sizes of 0.6-1.0 nm. 10,11 Recently, we investigated the migration and aggregation of He atoms homogeneously generated in Ti 3 SiC 2 via rst-principles calculations 16 and showed that the He atoms would migrate to the Si layer and nally form clusters.…”

Section: Introductionmentioning

confidence: 99%

The effects of He clusters on the mechanical properties of Ti₃AC₂ (A = Ge, Si): first-principles studies

et al. 2017

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Herein, the damage to the mechanical properties of Ti 3 AC 2 (A ¼ Ge, Si) was systematically investigated by first-principles calculations. It is known that the interstitial He atoms homogenously generated in the materials would finally migrate to the A layer and form clusters of no more than 7 He atoms at a monovacancy in the A layer, and the cluster of 7 He atoms reduces the ideal tensile strength of Ti 3 SiC 2 (or Ti 3 GeC 2 ) to about 37.3% (or 35.5%). The strain simulations showed that the fracture would mostly occur around the A layer and enhances with increase in the cluster size, while the Ti 3 C 2 blocks are relatively stable during tension. Although the He damage to the mechanical properties shows the similar trend for Ti 3 SiC 2 and Ti 3 GeC 2 , the former displays better properties for applications in nuclear structural devices.

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Roles of silicon-layer in Ti3SiC2 materials response to helium irradiation: New insights from first-principles calculation

Cited by 36 publications

References 42 publications

He+ irradiation induced cracking and exfoliating on the surface of Ti3AlC2

He+ irradiation induced cracking and exfoliating on the surface of Ti3AlC2

Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles

The effects of He clusters on the mechanical properties of Ti₃AC₂ (A = Ge, Si): first-principles studies

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Roles of silicon-layer in Ti3SiC2 materials response to helium irradiation: New insights from first-principles calculation

Cited by 36 publications

References 42 publications

He+ irradiation induced cracking and exfoliating on the surface of Ti3AlC2

He+ irradiation induced cracking and exfoliating on the surface of Ti3AlC2

Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles

The effects of He clusters on the mechanical properties of Ti3AC2 (A = Ge, Si): first-principles studies

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The effects of He clusters on the mechanical properties of Ti₃AC₂ (A = Ge, Si): first-principles studies