Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination

Li, Chenliang; Kuo, Jer‐Lai; Wang, Biao; Wang, Rui

doi:10.1016/j.intermet.2009.06.007

Cited by 27 publications

(8 citation statements)

References 28 publications

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“…It has been speculated that microalloying has a significant effect on the mechanical properties of materials, such as elasticity, plasticity, ductility, hardness, strength, stiffness, and impact resistance . For example, microalloying of Sc, Ni, and Ce into C912 alloy (Al‐Zn‐Mg‐Cu based alloy) significantly improves its strength and stress corrosion cracking resistance .…”

Section: Introductionmentioning

confidence: 99%

“…17 It has been speculated that microalloying has a significant effect on the mechanical properties of materials, such as elasticity, plasticity, ductility, hardness, strength, stiffness, and impact resistance. [35][36][37][38] For example, microalloying of Sc, Ni, and Ce into C912 alloy (Al-Zn-Mg-Cu based alloy) significantly improves its strength and stress corrosion cracking resistance. 39 Particularly, the yield strength of Al-Zn-Mg alloy has been increased to 66 MPa by adding 0.10 wt% Sc and 0.10 wt% Zr, and it is increased to 96 MPa through adding 0.25 wt% Sc and 0.10 wt% Zr.…”

Section: Introductionmentioning

confidence: 99%

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Strengthening boron carbide through lithium dopant

Shen

Tang

et al. 2019

J Am Ceram Soc

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The high strength of boron carbide (B4C) is essential in its engineering applications such as wear‐resistance and body armors. Here, by employing density functional theory simulations, we demonstrated that the strength of B4C can be enhanced by doping lithium to boron‐rich boron carbide (B13C2) to form r‐LiB13C2. The bonding analysis on r‐LiB13C2 indicates that the electron counting rule (or Wade's rule) is satisfied in r‐LiB13C2 whose formula can be written as r‐Li+(B12)2‐(CB+C). The shear deformation on r‐LiB13C2 indicates that its ideal shear strength is larger than that of B4C because of the existing of Li dopant. The failure process of r‐LiB13C2 under ideal shear deformation initiates from breaking the icosahedral‐icosahedral B‐B bonds. Then these B atoms react with the middle B in the C‐B‐C chain, resulting in the disintegration of icosahedral clusters and brittle failure. More interesting, the nanotwinned r‐LiB13C2 is even stronger than r‐LiB13C2 because of the directional nature of covalent bonding at the twin boundaries. This suggests that the nanotwinned r‐LiB13C2 has a significant enhanced strength compared to B4C. Our simulation results illustrate the deformation mechanism of Li‐doped boron carbide and its nanotwinned microstructure. We proposed to improve the strength of boron carbide by doping Li into B13C2 and increasing its twin densities.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Strengthening boron carbide through lithium dopant

Shen

Tang

et al. 2019

J Am Ceram Soc

View full text Add to dashboard Cite

show abstract

“…[18,27] and our calculation results, Au should take the site of Nb, and W, Mo and Pd should take the site of Cr. However, experimental result [34] and extensive calculations [17,29,30] show that the site preference of W depends on composition and temperature of NbCr 2 Laves phase. According to the experimental results [9,35], Mo takes the site of Nb.…”

Section: The Weak Site Preference Of a Few Elements In Nb Or Cr Site mentioning

confidence: 99%

“…Calculations have also been extensively adopted to reveal the occupancy of transition elements in NbCr 2 . It was reported that Zr, Hf, Ta and Ti take the site of Nb [17,18,29,30]. Through first-principles calculation, Yao et al [18] showed that V prefers to take the site of Cr.…”

Section: The Strong Site Occupancy Of Elements In Nb or Cr Site Of Thmentioning

confidence: 99%