Crystallography and Diffraction School - 2014
organized by the CrisDi Interdepartmental Centre
The school is aimed at PhD students and graduates without registration fees.
The language will be English or Italian on request.
It is organized in modules optional. The course enrollment is mandatory.
At the end of each module, the students will receive a certificate of attendance (1 credit = 4 hours).
The proposed school is scheduled from the end of May to the begin of July 2014.
The final program and forms for registration are published in the website www.CrisDi.unito.it and www.ARC.unito.it.
For any further information please refer to dr. A. Agostino (angelo.agostino @ unito.it)
CORSI DI BASE
Lecturer prof. P.Benna
Auletta 2 (via P-Giuria 7)  26-27 May 2014
hours 9-12
Auletta 2 (via P-Giuria 7)  28 May 2014
hours 9-11
[A1] DESCRIPTIVE CRYSTALLOGRAPHY
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2 CFU (8 hours)
Crystalline state. Elements of symmetry.
Point and spatial groups. Examples.
Direct and reciprocal lattice. Exercises.
International tables
Lecturer: prof. D. Viterbo
Auletta 2 (via P-Giuria 7)  29-30 May 2014
hours 9-11
[A2] DIFFRACTOMETRIC CRYSTALLOGRAPHY
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1 CFU (4 hours)
X-rays interaction with matter
Kinematic theory
Ewald, Laue, Bragg
The atomic scattering factor
The structure factor and diffracted intensity
The temperature factor
Lecturer: dr. A. Agostino
Auletta 2 (via P-Giuria 7)  29-30 May 2014
hours 11-13
[A3] INSTRUMENTATION USED FOR X-RAY DIFFRACTION 1 CFU (4 hours)
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X rays sources
Filters and monochromator crystals
Detectors
Geometries
Lecturer: dr. D. Marabello
Auletta 2 (via P-Giuria 7)  3 and 5 June 2014
Lab (via P-Giuria 7)  4 June 2014
hours 9-11
hours 9-13
Aule Informatiche (To Exp.) - Aula 4 Geologia (corso M.D’Azeglio)  6 June 2014 hours 9-13
N° max = 10 students
Attendance at the laboratories will be defined directly by the lecturer in agreement with the students.
[B1] X RAYS DIFFRACTION METHODS: SINGLE CRYSTAL
2 ½CFU (10 hours)
o Definition and selection of crystals
o Instrumentation
o Determination of cell parameters
o Data acquisition
LAB - PART I
o Data analysis
o Structure resolution and refinement (direct methods and e least squares method)
o Critical discussion of the results
o Results correlation with crystallographic databases
LAB - PART II
it is mandatory that students have completed the courses A1, A2, A3
Lecturer: dr. M. Milanesio, L. Palin
Auletta 2 (via P-Giuria 7)  10-13 June 2014
hours 9-11
Auletta 2 (via P-Giuria 7)  13 June 2014
hours 11-13
N° max = 10 students
Attendance at the laboratories will be defined directly by the lecturer in agreement with the students.
[B2] X RAYS DIFFRACTION METHODS: POLYCRYSTALLINE
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2 ½CFU (10 hours)
Powder diffraction
i.
principles
ii.
experimental design
iii.
sample preparation
iv.
Main instrumental aberrations
v.
Peak profile function
Data analysis
i.
Qualitative analysis
ii.
Data reduction
iii.
Quantitative analysis
it is mandatory that students have completed the courses A1, A2, A3
Lecturer: prof. C. Lamberti
Auletta 2 (via P-Giuria 7)  6 June 2014 hours 14-16
[C1] NEUTRON DIFFRACTION
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The cross section in the neutron diffraction
Comparison between X rays and neutron scattering
Instrumentation
Applications
it is mandatory that students have completed the courses A1, A2, A3
½CFU (2 hours)
CORSI SPECIALISTICI
Single Crystal Methods
Lecturer: prof. G. Ferraris
Auletta 2 (via P-Giuria 7)  9-11 June 2014
hours 11-13
[D1] INORGANIC CRYSTALLOCHEMISTRY
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1 ½CFU (6 hours)
Basis of the crystallochemistry
Typical structures derivable from compact packing of spheres
Different kind of silicates (layered silicates, zeolites)
Layered materials
Microporous structures
it is mandatory that students have completed the courses B1
Lecturer: dr. G. Di Nardo
Auletta 2 (via P-Giuria 7)  16-19 June 2014
hours 9-11
[D2] STRUCTURAL STUDY OF BIOLOGICAL MACROMOLECULES 2CFU (8 hours)
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Protein crystallization: requirements and strategies:
• sample preparation;
• protein crystallization methods and phase diagram;
• screening of crystallization conditions;
• optimization of protein crystals: seeding and additional screening;
• co-crystallization with ligands: soaking.
Protein X rays diffraction:
• cryoprotectants and crystals preparation;
• sample mounting.
Structural solving methods:
• molecular replacement;
• anomalous diffraction and isomorphous replacement.
it is mandatory that students have completed the courses B1
Lecturer: prof. F. Camara, N. Curetti
Auletta 2 (via P-Giuria 7)  16-19 June 2014
hours 14-16
Auletta 2 (via P-Giuria 7)  20 June 2014
hours 9-13
[D3] IN SITU NON-AMBIENT CONDITIONS SINGLE-CRYSTAL X-RAY DIFFRACTION
MOTIVATION - SINGLE CRYSTAL OR POWDER DIFFRACTION? 2CFU (8 hours)
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High Temperature:
 Heating devices, mounting of the crystal and temperature calibration
 Effects of temperature
 Cell parameters and thermal expansion (strain ellipsoid, systematic and
predictive equations)
 Structures (thermal ellipsoid, corrections due to thermal motion)
High Pressure:
 Background & technical problems
 Cell parameters & equations of state EoS (tools and methods, basic aspects of
the EoS, examples)
 Structures (tools and methods, examples)
 Distortive phase transition: Expansion of Landau (spontaneous strain, the order
parameter, coupling the elastic energy and the order parameter)
 Examples
it is mandatory that students have completed the courses B1, B2
Tecniche combinate
Lecturer: prof. E. Belluso
Auletta 2 (via P-Giuria 7)  23-24-25-27 June 2014
hours 9-11
[F1] USE OF TEM-EDS FOR THE CHARACTERIZATION OF NATURAL OR SYNTHETIC
SUB-MICROMETRIC INORGANIC PHASES
2CFU (8 hours)
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Sample preparation
Data acquisition:
• morphology
• electron diffraction
• semi-quantitative composition
• structure
Refinement of acquired data
it is mandatory that students have completed the courses A1, A2, A3
Lecturer: prof. C. Lamberti
Auletta 2 (via P-Giuria 7)  23-24 June 2014
hours 11-13
[F2]
SPECTROSCOPIC
AND
COMBINED
TECHNIQUES
SPECTROSCOPICS) FOR STRUCTURAL DETERMINATION
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(DIFFRACTOMETRIC/
1CFU (4 hours)
Extended X-ray Adsorption Fine Structure (EXAFS)
Diffraction Anomalous Fine Structure (DAFS)
X-ray Standing Waves (XSW)
it is mandatory that students have completed the courses A1, A2, A3
Lecturer: dr. M. Dapiaggi
Auletta 2 (via P-Giuria 7)  30 June 2014
[E3]
hours 9-13
PAIR DISTRIBUTION FUNCTION (PDF) ANALYSIS
1CFU (4 hours)
o Introduction to total scattering: why is crystallography not enough?
o The information is hidden in diffuse scattering
o Simple theoretical background
o Experimental setup for total scattering measurements with neutrons and X-rays
o Information available by refining a PDF
o Examples
LAB - PART
o from total scattering data to the PDF with PDFgetX3
o a few PDF refinements with PDFgui
it is mandatory that students have completed the courses A1, A2, A3
Lecturer: prof. A. Ferrari
Aule Informatiche (To Exp.) - Aula 3 Chimica (corso M.D’Azeglio)  7-10 July 2014 hours 9-11
[E4] SOLID STATE PROPERTIES: MODELIZATION 2CFU (8 hours)
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Introduction to the “CRYSTAL09” code.
Dielectric and electronic properties in solids
Fundamental equations
Study cases
it is mandatory that students have completed the courses A1, A2, A3
Polycrystalline Powders Methods
Lecturer: dr. A. Agostino
Auletta 2 (via P-Giuria 7)  1-2 July 2014
hours 9-11
Aule Informatiche (To Exp.) - Aula 3 Chimica (corso M.D’Azeglio)  3 July 2014
hours 9-13
N° max = 10 studenti
[E1] THE RIETVELD METHOD
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Basic theory
Problems with the Rietveld method
 Indexing
 Peak-shape function (PSF)
 Background
 Preferred orientation and texture
it is mandatory that students have completed the courses B2
2CFU (8 hours)