Effect of Ti on the Structure and Mechanical Properties of TixZr2.5-xTa Alloys

Zhang, Bin; Tang, Yu; Li, Shun; Ye, Yicong; Zhu, Li’an; Zhang, Zhouran; Liu, Xiyue; Wang, Zhen

doi:10.3390/e23121632

Cited by 8 publications

(1 citation statement)

References 24 publications

(24 reference statements)

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“…While the compression fracture strain of MoNbTaTi x W, MoNbTaTiVW, NbTaTiVW, and Ti 8 Nb 23 Mo 23 Ta 23 W 23 HEAs at room temperatures can reach 11.5%-14.1%, 10.6%, 20%, and 21.3%, respectively [6][7][8][9][10][11]. HfNbTaTiZr HEA and its derived alloys containing Ti and Zr exhibited excellent strengths and ductility [6,[12][13][14][15][16][17][18][19]. Due to the huge difference in the atomic radius, HfNbTaTiZr HEA shows heterogeneously large lattice distortion.…”

Section: Introductionmentioning

confidence: 99%

Defect properties of a body-centered cubic equiatomic TiVZrTa high-entropy alloy from atomistic simulations

Li¹,

Qiang²

2023

J. Phys.: Condens. Matter

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TiVZrTa high-entropy alloys (HEAs) have been experimentally proven to exhibit excellent irradiation tolerance. In this work, defect energies and evolution were studied to reveal the underlying mechanisms of the excellent irradiation tolerance in TiVZrTa HEA via molecular statics calculations and molecular dynamics simulations. The atomic size mismatch of TiVZrTa is ∼6%, suggesting a larger lattice distortion compared to most face-centered cubic and body-centered cubic M/HEAs. Compared to pure Ta and V, smaller vacancy formation and migration energies with large energy spreads lead to higher equilibrium vacancy concentration and faster vacancy diffusion via low-energy migration paths. Vacancies in TiVZrTa have weaker abilities to form large vacancy clusters and prefer to form small clusters, indicating excellent resistance to radiation swelling. The formation energies of different types of dumbbells in TiVZrTa show significant differences and have large energy spreads. The binding abilities of interstitials in TiVZrTa are weaker compared to that in pure Ta and V. In TiVZrTa, fast vacancy diffusion and slow interstitial diffusion result in closer mobilities of vacancies and interstitials, significantly promoting point defect recombination. We further studied the effects of short-range ordered structures (SROs) on defect diffusion and evolution. SROs in TiVZrTa can effectively lead to higher fractions of defect recombination and fewer surviving defects. Our findings provide a comprehensive understanding of the underlying mechanisms of the high irradiation tolerance in body-centered cubic HEAs with large lattice distortion and suggest SROs are beneficial microstructures for enhancing irradiation tolerance.

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