top of page

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

Materials

  • 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

Understanding Powder X-ray Diffraction Profiles from Layered Minerals:The Case of Kaolinite Nanocrystals

_______________________

Journal of Applied Crystallography – 50 (2017) 508

Debye-Waller coefficient of heavily deformed nanocrystalline iron

_______________________

Journal of Applied Crystallography – 49 (2016) 1593

High-performance powder diffraction pattern simulation for large-scale atomistic models via full-precision pair distribution function computation

_______________________

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

UNITN.jpg
IU.jpg
FAU.jpg
UKRI.jpg
RAL.jpg
ETI.jpg
KONWIHR.jpg
DFG.jpg
bottom of page