OBRABOTKAMETALLOV MATERIAL SCIENCE Vol. 25 No. 2 2023 Appendix A Detailed information about the parameters used in the computations Ta b l e 1 Details about metals used for DFT computations Metal Lattice type Space group Lattice parameters, Å a b c Al FCC 225 4.0509 Ni 3.5240 Cu 3.6149 Rh 3.8000 Pd 3.8889 Ag 3.8889 Ir 3.8390 Pt 3.9230 Au 4.0773 Pb 4.9500 Co 3.4200 Li BCC 229 3.5100 Na 4.2830 K 5.3100 V 3.0235 Cr 2.8848 Fe 2.8620 Rb 5.6600 Nb 3.3030 Mo 3.1463 Ta 3.3110 W 3.1648 Be HCP 194 2.2860 3.5840 Zr 3.2340 5.1480 Mg 3.2092 5.2099 Sc 3.3130 5.2760 Zn 2.6575 4.9340 Y 3.6435 5.7272 Ru 2.7040 4.4000 Cd 2.9790 5.6140 Hf 3.1930 5.0520 Os 2.7350 4.3200 Ti 2.9400 4.6800 Co 2.5071 4.0686 Re 2.7600 4.4000
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