Computational Search for Compounds with the Highest Melting Temperature in the Ternary HfC‐Based Ceramics
Year: 2024
Type: article
Abstract: The melting temperature (Tm) determines the service temperature of ultrahigh‐temperature ceramics (UHTCs), so it is of great significance to search for compound with the highest Tm in UHTCs. In present work, the formula to calculate the Tm of UHTCs with the rock salt structure is modified first: Tm = f(c)EVm/(100kB), f(c) = 0.6412*c + 0.9947, which considers the influence of vacancy concentration (c) on the Tm. The calculated Tms are in good agreement with the experimental values of UHTCs, and the calculation accuracy exceeds 91%. The Tm could be obtained by only calculating the elastic modulus and volume per atom. Using this formula, the Tms of ternary HfC‐based UHTCs with the rock salt structure are predicted, and a new compound with the highest melting temperature, HfTa2C3, is found. Finally, the empirical relationship between the Tm and shear modulus or Vickers hardness of UHTCs with the rock salt structure is also investigated.
Source: physica status solidi (b)
Authors: Junhui Peng, Evgenii Tikhonov
Language: English
Subfield: Ceramics and Composites
Field: Materials Science
Domain: Physical Sciences
Open Access status: bronze
OpenAlex ID: W4405509857