Reverse Monte Carlo analysis of

Amorphous Magnesium Carbonate

High Energy X-ray Scattering data
Hugo Lpez Martnez
Physics Department, University of Oviedo
ISTerre

Geochemistry group meeting

19/02/2015

Motivation
1. Low Mg region has a local
minimum, in agreement
with statistics of natural
samples.
2. High Mg region samples
are heterogeneous
mixtures of AMC and ACCMg50%.
3. There is no structural
model for any of the highMg samples. the
Determining
structure of these
amorphous precursors
could give clues in the

Motivation

The aim:
characterization of the
AMCs local structure by
Reverse Monte Carlo
analysis.
The data: Diffraction
patterns of AMC slightly
hydrated collected by
HEXD.

Methodology
1. Several supercells of Hydromagnesite
(HM) will be created.
Why hydromagnesite?
The samples are slightly
hydrated.

The first part of he pair

distribution function of AMC is
very similar to that one
obtained with nanocrystals of
This study may give an indication of whether
HM.
the amorphous is actually a nanocrystal.

Methodology
1. Several supercells of Hydromagnesite
(HM) will be created.
2. RMCProfile will be used to disorder the
supercells (without experimental data).
3. The disordered supercells will be
introduced to RMCProfile for running
simulations.
4. RMCProfile will move the atoms
randomly until the diffraction pattern
2
obtained matches the experimental
= (yobs one.
ycalc)2 / 2

HM disordered supercell
The process starts with a crystalline
hydromagnesite unit cell.
It is modified in order to make the
RMC results consistent with the
experimental features.
(1)
(2)

HM real unit cell (1) and the one modified for

RMCProfile (2).

HM disordered supercell
Several supercells are generated:
3x3x3, 4x4x4, 5x5x5 and 6x6x6.
Each supercell is disordered by
(2)
RMCProfile. (1)

HM supercell 3x3x3 before (1) and after (2)

running RMCProfile.

HM disordered supercell
Then, the Mg-O partial PDF is
checked to rate the disorder of the
structure.

Next steps
The density of every supercell will be
also modified.
A study of the results obtained for the
RMC fit with every supercell will be done.
Also the local structure obtained with
RMC will be studied.