Theoretical prediction on the immiscible Pb-Sn alloy stabilized on metal surfaces

Ono, Shota; Yuhara, J.; Onoe, Jun

doi:10.1016/j.cplett.2021.138696

Cited by 4 publications

(1 citation statement)

References 33 publications

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“…The B2 and/or L1 0 struc- tures have negative E j for the cases of X = Li, Be, Mg, Ca, Sc, Y, Lu, Ti, Zr, Pd, Pt, Au, Zn, Al, and Ga. The group-dependence of the energetic stability is similar to that in the B h and L1 1 structures and that predicted for the Pb-and Sn-based compounds [32].…”

Section: B Bsq B2 and L10supporting

confidence: 62%

Metastability relationship between two- and three-dimensional crystal structures: A case study of the Cu-based compounds

Ono

2021

Preprint

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Some of the three-dimensional (3D) crystal structures are constructed by stacking two-dimensional (2D) layers. It remains unclear whether this geometric concept is related to the stability of ordered compounds and whether this can be used to computational materials design. Here, using first principles calculations, we investigate the dynamical stability of copper-based compounds CuX (a metallic element X) in the B h and L11 structures constructed from the buckled honeycomb (BHC) structure and in the B2 and L10 structures constructed from the buckled square (BSQ) structure. We demonstrate that (i) if CuX in the BHC structure is dynamically stable, those in the B h and L11 structures are also stable. Although the interrelationship of the metastability between the BSQ and the 3D structures (B2 and L10) is not clear, we find that (ii) if CuX in the B2 (L10) structure is dynamically stable, that in the L10 (B2) is unstable, analogous to the metastability relationship between the bcc and the fcc structures in elemental metals. The total energy curves for CuX along the tetragonal and trigonal paths are also investigated.

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Section: B Bsq B2 and L10supporting

confidence: 62%