Dear Josh,
Just in case some more clarification is needed:
the problem arises because of parameter correlations:
the (2-theta independent) zero shift and parameters describing angle dependent
shifts
(displacement and transparency) are very strongly correlated.
So, simple advice: never refine th
Dear Tuong,
From mathematical point of view it is obvious: the refinement yields
the physically meaningless values for the components of ADP tensor:
the eigenvalues (=lengths of thermal ellipsoid axes) from your values
are:
-.1079639591e-2, .2901526405e-2, .1633111319e-1
What could be the reaso
There are many ways how elemental analysis (e.g. by XRF) can be used
to guide the XRD phase quantification.
This becomes especially relevant when using "2 in 1" equipment like "Thermo ARL
9000
Workstation". The XRD-XRF combination is often used (by various ways) in
cement industry - you may sear
Dear colleagues,
could anybody suggest a correct way of doing BVS calculations at
non-ambient conditions?
The simplest idea is merely to set the lattice parameters to
room-temperature values, but this appears to be incorrect if thermal
expansion is anisotropic.
Sincerely,
Ma
Dear colleagues,
I apologize for a basic question.
Could anybody advice a freeware which would convert Cartesian
coordinates (ideally, from a simple xyz list) into crystal ones, using
user-supplied lattice basis vectors?
Itisclearthat formulae are simple and available in
