Cohesive Relations for Surface Atoms in the Iron-Technetium Binary System

Table 1

Elastic moduli and lattice constants for hexagonal close-packed technetium and selected moduli for the iron-technetium B2 intermetallic taken from density functional theory and experimental data where available.

Tc	DFT	Experiment	Tc-Fe (DFT)
B, GPa	320	306^a, 281^b	B, GPa	290
E, GPa	380	331^a, 314^b	a, Å	2.93
𝐺𝑣, GPa	146	125^a, 123^b	Δ𝐸^f, eV	+ 0.325
V	0.30	0.32^a
c11, GPa	518	433^b
c12, GPa	243	199^b
c13, GPa	193	199^b
c33, GPa	584	470^b
c44, GPa	138	117^b
c66, GPa	131
a, Å	2.72	2.74^b
c/a	1.603	1.605^b

^aLove et al. [25]
^bGuillermet and Grimvall [26].