  The recent development of the accurate and efficient semilocal density
functionals on the third rung of Jacob's ladder of density functional theory
such as the revised regularized strongly constrained and appropriately normed
(r2SCAN) density functional could enable the rapid and highly reliable
prediction of the elasticity and temperature dependence of thermophysical
parameters of refractory elements and their intermetallic compounds using
quasi-harmonic approximation (QHA). Here, we present a comparative evaluation
of the equilibrium cell volumes, cohesive energy, mechanical moduli, and
thermophysical properties (Debye temperature and thermal expansion coefficient)
for 22 transition metals using semilocal density functionals, including local
density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) and PBEsol
generalized gradient approximations (GGA), and the r2SCAN meta-GGA. PBEsol and
r2SCAN deliver the same level of accuracies for structural, mechanical and
thermophysical properties. Otherwise, PBE and r2SCAN perform better than LDA
and PBEsol for calculating cohesive energies of transition metals. Among the
tested density functionals, r2SCAN provides an overall well-balanced
performance for reliably computing the cell volumes, cohesive energies,
mechanical properties, and thermophysical properties of various 3d, 4d, and 5d
transition metals using QHA. Therefore, we recommend that r2SCAN could be
employed as a workhorse method to evaluate the thermophysical properties of
transition metal compounds and alloys in the high throughput workflows.
