The structural transitions of Ti3AlC2 induced by ion irradiation

Yang, Tonghai; Wang, Chenxu; Taylor, Christina; Huang, Xuejun; Huang, Qing; Li, Fangzhi; Shen, Lu; Zhou, Xiaobin; Xue, Jianming; Wang, Yugang

doi:10.1016/j.actamat.2013.11.002

Cited by 69 publications

(53 citation statements)

References 47 publications

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“…Numerous studies of helium behavior in metals [22][23][24][25][26][27][28][29][30][31] have revealed that the helium bubbles often evolved into spheres if the role of extended defects was not considered. Recently, helium implantation and defect mobility behavior in MAX phases has been studied both experimentally [17][18][19]32] and theoretically [33,34]. Notably, the helium bubbles observed in the experiments appeared in the form of platelets in the MAX phase materials and small cracks are generated by the helium bubbles [19].…”

Section: Introductionmentioning

confidence: 96%

“…In addition, this material possesses unusual mechanical properties, such as easy machinability, a high Young's modulus, an ultra-low friction coefficient [2][3][4][5][6][7][8], and nonlinear elasticity in strain cycling, which makes it a potential candidate for practical applications as a high-temperature structural material [9][10][11], damping material [12], self-lubricating material [13], etc. Recently, MAX phases were proposed as candidates in advanced nuclear reactors [14,15] with particular potential applications as fuel coating or cladding material for future fission reactors [16,17]. Several studies have evaluated the irradiation tolerance of MAX phases under high-energy ion irradiation [17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

“…Recently, MAX phases were proposed as candidates in advanced nuclear reactors [14,15] with particular potential applications as fuel coating or cladding material for future fission reactors [16,17]. Several studies have evaluated the irradiation tolerance of MAX phases under high-energy ion irradiation [17][18][19][20]. The studies revealed that Ti 3 SiC 2 exhibits high tolerance to amorphization caused by exposure to ion irradiation [15,[18][19][20][21], which is most likely due to the relatively high displacement energy required to remove atoms from their sites in the first place and to the recrystallisation observed at high temperature [20].…”

Section: Introductionmentioning

confidence: 99%

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

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Section: Introductionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2015

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“…14, 15 The behavior of He atoms on Ti 3 AlC 2 with vacancies is not yet fully understood. Therefore, it is necessary to investigate He behavior in Ti 3 AlC 2 to gain a deeper insight into the mechanism of He bubble growth observed in recent experiments.…”

Section: Introductionmentioning

confidence: 99%

New insight into the helium-induced damage in MAX phase Ti3AlC2 by first-principles studies

Bai

Zha

et al. 2015

The Journal of Chemical Physics

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In the present work, the behavior of He in the MAX phase Ti 3 AlC 2 material is investigated using first-principle methods. It is found that, according to the predicted formation energies, a single He atom favors residing near the Al plane in Ti 3 AlC 2 . The results also show that Al vacancies are better able to trap He atoms than either Ti or C vacancies. The formation energies for the secondary vacancy defects near an Al vacancy or a C vacancy are strongly influenced by He impurity content. According to the present results, the existence of trapped He atoms in primary Al vacancy can promote secondary vacancy formation and the He bubble trapped by Al vacancies has a higher tendency to grow in the Al plane of Ti 3 AlC 2 . The diffusion of He in Ti 3 AlC 2 is also investigated. The energy barriers are approximately 2.980 eV and 0.294 eV along the c-axis and in the ab plane, respectively, which means that He atoms exhibit faster migration parallel to the Al plane. Hence, the formation of platelet-like bubbles nucleated from the Al vacancies is favored both energetically and kinetically. Our calculations also show that the conventional spherical bubbles may be originated from He atoms trapped by C vacancies. Taken together, these results are able to explain the observed formation of bubbles in various shapes in recent experiments. This study is expected to provide new insight into the behaviors of MAX phases under irradiation from electronic structure level in order to improve the design of MAX phase based materials. C 2015 AIP Publishing LLC. [http://dx

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“…Therefore, it is necessary to check the structure and stability of this m-structure under pressure. So far, numerous density functional theory calculations have successfully predicted the properties of MAX phases [3,7,11,[25][26][27][28][29][30][31][32][33]. Therefore, in this paper, we applied first-principles calculations to investigate the behavior of m-structure under pressure.…”

Section: Introductionmentioning

confidence: 96%

Possible new metastable Mo2Ga2C and its phase transition under pressure: a density functional prediction

Wang

Shi

et al. 2016

J Mater Sci

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The newly synthesized novel double-Ga layer nanolaminated carbide Mo 2 Ga 2 C is stimulating tremendous research interests. In the present exploration of Mo 2 Ga 2 C structure, another plausible metastable structure with close-packed Ga layers is predicted from density functional calculations. This new structure (denoted as m-structure) is slightly less stable by only 52 meV/atom than the experimentally determined structure (e-structure) with on-top stacked Ga layers. Importantly, this m-structure is dynamically stable from the calculated phonon dispersion. Moreover, the stability behavior of this m-structure under compression shows that possible phase transition from e-phase to m-phase could occur under a pressure above 24.3 GPa, which requires further experimental confirmation. Phase transition model is proposed, and the energy barrier for phase transition is further derived. The electronic structures show that Mo-C bonds and Ga-Ga bonds are weaker in metastable m-phase than in e-phase. During compression, more strengthening of Ga-Ga and Mo-Ga bonds and less weakening of Mo-Mo bonds in m-phase explain the stabilization of m-phase under pressure.

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The structural transitions of Ti3AlC2 induced by ion irradiation

Cited by 69 publications

References 47 publications

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

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

New insight into the helium-induced damage in MAX phase Ti3AlC2 by first-principles studies

Possible new metastable Mo2Ga2C and its phase transition under pressure: a density functional prediction

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