First
Principles Calculations on Iron and Iron alloys
Equation of state of hcp- and
bcc-Fe and FeSi, the bcc-hcp phase transition, the magnetic moment
of bcc-Fe, the elastic constants of bcc-Fe, the bcc-bct distortive
phase transition and the phonon frequencies for bcc- and fcc-Fe [6];
hcp-Fe is the likely phase for a
pure iron core on thermodynamic grounds [8,
14, 29];
Although bcc-Fe is mechanically
destabilised by pressure, temperature may enable it to become
mechanically stable at core conditions (stress tensors and
position correlation functions) [34,
60]
Although thermodynamically less
stable than hcp, bcc-Fe could be stabilised by light elements such
as Si [27, 31];
elasticity of iron at high temperatures and pressures [
51,
58,
67]
bcc transforms to the omega phase
at low temperatures [60];
high pressure DOS of bcc- and
hcp-Fe [22];
high pressure elastic constants
and thermodynamic properties of hcp-Fe [37];
theoretically derived seismic
wave velocities for bcc- and hcp-Fe [22];
determine the viscosity of liquid
iron and FeS [7, 17];
the curious 7-fold coordinated
structure of FeSi possibly associated with s-p-d hybridisation [9];
equation of state of Fe3C and
implications for carbon in the core [30];
high temperature elastic
constants of Fe, FeSi, FeS and Birch's Law [51,
58, 67];
in situ viscosity
and diffusion experiments [18, 21]
a new high pressure phase of FeSi
[27,
31]
light elements in the core [
27,
31,
51,
59,
62,
64,
68 ]
the effect of nickel on
iron in the Earth's core and relevant end-members [
46,
73,
74,
75,
76,
77]
pre-melting in iron [
80]