Discovery of new compounds at low temperature equilibrium

Traditional metallurgical experiments face challenges at low temperatures due to increased equilibration time and limited driving force for phase transformations. Compounds predicted by first-principles calculations may only be stable at very low temperatures. However, traditional metallurgical methods based on solidification and cooling processes struggle to overcome the slow kinetics and low phase transformation driving force at these low temperatures. The high-pressure torsion (HPT) method allows the direct synthesis of intermetallic compounds from pure elemental powders at room temperature, which ensures enough phase transition driving force and at the same time leads to rapid diffusion through strong shear strains. In this study, intermetallic compounds in the Mo-Nb system were synthesized for the first time by effectively combining the crystal structure prediction algorithm with the HPT method to break through the limitations of slow diffusion and low driving force.