New Cr-Ni-Base Alloy for High-Temperature Applications Designed on the Basis of First Principles Calculations

Table 1

The (210) free surface and the Σ5 (210) GB energies of pure Cr in J/m². The results are compared to DFT data from [31, 35, 36] and experimental data from [37, 38].

	This work	Theory			Experiment
		Ossowski et al. [31]	Ossowski and Kiejna [36]	Vitos et al. [35]	De Boer [37]	Tyson and Miller [38]
	2.90	3.31	3.40	3.10–4.12	2.30	2.35
	1.83	2.52	-	-	-	-