Defect Studies in bcc and fcc Iron

Table 2

Input and output parameters for fcc and bcc iron (1 eV = 13.605 Rydberg and 1 atomic unit (AU) = 5.29177 × 10⁻² nm).

	fcc 𝛾-Fe	bcc 𝛼-Fe
Valency 𝑧	2	2
Lattice constant 𝑎  AU	6.727	5.424
Volume AU^3	76.118	79.765
𝑘𝐹 AU^−1	0.920	0.905
𝐸𝐹 Ryd.	0.846	0.820
Melting temperature 𝑇𝑚(𝐾)	1536	1811
Cohesive energy 𝐸coh eV	4.28	4.28
Activation energy for self-diffusion 𝑄0 eV	2.943	2.658
Vashishta-Singwi parameters
A	0.929633	0.938470
B	0.309178	0.312208
𝐸^𝐹1𝑣(theo) in eV^1	1.284–1.619	1.284–1.509
𝐸^𝐹1𝑣(expt) in eV^2	1.40	1.60
Range of 𝑟𝑐 fitted to 𝐸^𝐹1𝑣(expt) in AU	1.0028–1.1282	1.1017–1.2234
Mean 𝑟𝑐 in AU	1.0492	1.1501

¹Using (6) [21]; ²[22].