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The recent development of the accurate and efficient semilocal densityfunctionals on the third rung of Jacob's ladder of density functional theorysuch as the revised regularized strongly constrained and appropriately normed(r2SCAN) density functional could enable the rapid and highly reliableprediction of the elasticity and temperature dependence of thermophysicalparameters of refractory elements and their intermetallic compounds usingquasi-harmonic approximation (QHA). Here, we present a comparative evaluationof the equilibrium cell volumes, cohesive energy, mechanical moduli, andthermophysical properties (Debye temperature and thermal expansion coefficient)for 22 transition metals using semilocal density functionals, including localdensity approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) and PBEsolgeneralized gradient approximations (GGA), and the r2SCAN meta-GGA. PBEsol andr2SCAN deliver the same level of accuracies for structural, mechanical andthermophysical properties. Otherwise, PBE and r2SCAN perform better than LDAand PBEsol for calculating cohesive energies of transition metals. Among thetested density functionals, r2SCAN provides an overall well-balancedperformance for reliably computing the cell volumes, cohesive energies,mechanical properties, and thermophysical properties of various 3d, 4d, and 5dtransition metals using QHA. Therefore, we recommend that r2SCAN could beemployed as a workhorse method to evaluate the thermophysical properties oftransition metal compounds and alloys in the high throughput workflows.

Assessing r2SCAN meta-GGA functional for structural parameters, cohesive  energy, mechanical modulus and thermophysical properties of 3d, 4d and 5d  transition metals