Prediction of the material with highest known melting point fromab initiomolecular dynamics calculations

High-performance refractory materials play an important role in applications ranging from gas turbines to heat shields for hypersonic vehicles. The authors carried out an extensive first-principles investigation into the melting temperatures of the refractory Hf-C and Hf-Ta-C systems, which hold the highest melting temperatures known to date, and identified the major factors that contribute to the high melting temperatures. A new class of materials were proposed and explored, which, according to the calculation, may increase the current melting point record by up to 200 K. This work demonstrates the feasibility and usefulness of large-scale first-principles calculations for high-throughput materials screening on a high-level thermodynamic property.