66 / 2026-03-25 12:11:45

The superconducting ternary compounds Li-X-B (X=Mo, W) within mild pressure range: first-principles predictions

Superconductivity; Structural prediction; First principles; High pressure

高压物理与材料科学 > 静高压物理与材料科学

In this work, to verify our proposed strategy of ternary composition lines (TCLs) to explore ternary compounds, we combined the first-principles calculations and crystal structure predictions to study the ternary compounds Li-X-B (X=Mo, W) under high pressure. After calculations along five and four TCLs in Li-W-B and Li-Mo-B, respectively, five Li-W-B compounds and four Li-Mo-B compounds were predicted. The compositions of LiWB₄, Li₄MoB₂ and LiMo₂B₂ could be thermodynamically stable under high pressure, and Li₂WB₆ is around 0.02 eV/atom above the convex hull at 0 GPa, which has potential for synthesizing. Both of the predicted Li₂WB₆ P6/mmm and Li₂WB₄ R-3m are superconducting and their T_c are around 11 K, which are similar to the T_c of WB₂ P6/mmm around 100 GPa. An anomalous increase of T_c was found in Li₄MoB₂ C2/m upon compression. We carried out full ternary search (FTS) to evaluate the validity of the TCLs strategy in Li-W-B system at 0 GPa. Our results are helpful for understanding the phase diagram of Li-X-B (X=Mo, W) under high pressure and the introducing of Li atoms provide candidate structures to reduce the measured stable pressure from ~100 GPa in WB₂ P6/mmm to 0 GPa. Meanwhile, we preliminary validate the strategy of TCLs in structure predictions and we expect to improve this strategy in the future, shedding light on the studies of ternary compounds.