Research
_Scattering & Diffraction Methods
Accurate characterization of atomic arrangement in materials is fundamental for understanding and predicting properties at the macro scale. Scattering and diffraction have proven to be powerful methods to inquiry about atomic arrangement and dynamic in ordered materials (crystals). Nonetheless, the atomic arrangement in nanomaterials deviates from the periodicity expressed by their bulk counterparts. Imperfections make challenging to apply any of state-of-the-art data analysis techniques to nanostructured materials. Structural disorder yields loss of signal in the experiments and increased complexity/- uncertainty of models. The solution of features across different scales, such as atom-pair interactions, structure defects, and long-range lattice distortion, requires overcoming limitations in available analysis methods. Our goal is to advance analysis of scattering data to support the systematic investigation of ‘disorder’ in nanostructured materials.
Techniques
-
X-ray Scattering (High-Resolution and Laboratory)
-
Neutron Scattering
-
Powder Diffraction
-
Single-Crystal Diffraction
-
Total Scattering (PDF)
Tools
-
Materials Science
-
Crystallography
-
Multiscale Simulations
-
Machine Learning and Data Science
-
High-Performance Computing
-
X-ray and Neutron Scattering
-
Single-component Crystals
-
Multi-component Crystals
-
Poly-Crystals
-
Layered-Crystals
Publications
_______________________
IUCrJ – 8 (2021) 257
Whole Pair Distribution function Modeling: the Bridging of Bragg and Debye Scattering Theories
_______________________
Inorganic Chemistry – 59 (2020) 5357
_______________________
Journal of Applied Crystallography – 50 (2017) 508
Debye-Waller coefficient of heavily deformed nanocrystalline iron
_______________________
Journal of Applied Crystallography – 49 (2016) 1593
_______________________
Journal of Applied Crystallography – 48 (2015) 1534
Structure and morphology of shape-controlled Pd nanocrystals
_______________________
LAMBERT Academic Publishing (2013) ISBN: 978-3-659-40764-2
Molecular Dynamics and X-ray Powder Diffraction Simulations
_______________________
Thin Solid Films – 530 (2013) 40
Atomistic interpretation of microstrain in Diffraction Line Profile Analysis
_______________________
Powder Diffraction – 28 S2 (2013) S184
Diffraction line broadening from nanocrystals under large hydrostatic pressures
_______________________
Journal of Applied Crystallography – 45 (2012) 1162
Common Volume Functions and Diffraction Line Profiles of polyhedral domains
_______________________
Metallurgical and Materials Transactions A 44 (2012) 39
Interference effects in nanocrystalline systems
_______________________
Zeitschrift für Kristallographie Proceeding - I (2011) 37
Microstrain in nanocrystalline samples from atomistic simulation