Abstract:
Investigating superconductivity represents one of the most significant phenomena in the field of
condensed matter physics. Our simulations aim to elucidate the structures in the metallic state of
Mg1−xMoxB2, which is essential for predicting their superconducting properties. By employing a first
principle cluster expansion and particle‑swarm optimization, we have predicted the structures of
Mg1−xMoxB2 ternary alloys, including Mg0.667Mo0.333B2, Mg0.5Mo0.5B2, and Mg0.333Mo0.667B2, and have
determined their thermodynamically stable configurations under both atmospheric and high‑pressure
conditions. To investigate the potential for superconductivity in these structures, we have conducted
a detailed examination of electronic properties that are pertinent to determining the superconducting
state. Regarding superconducting properties, Mg0.333Mo0.667B2 exhibits superconductivity with a
critical temperature (Tc) of 7.4 K at ambient pressure. These findings suggest that the theoretically
predicted structures in Mg/Mo‑substituted metal borides could play a significant role in synthesis and
offer valuable insights into superconducting materials.
