Table Of ContentGraduate Texts in Physics
Sérgio Luiz Morelhão
Computer
Simulation
Tools for X-ray
Analysis
Scattering and Diff raction Methods
Graduate Texts in Physics
SeriesEditors
ProfessorRichardNeeds
CavendishLaboratory
JJThomsonAvenue
CambridgeCB30HE,UK
[email protected]
ProfessorWilliamT.Rhodes
DepartmentofComputerandElectricalEngineeringandComputerScience
ImagingScienceandTechnologyCenter
FloridaAtlanticUniversity
777GladesRoadSE,Room456
BocaRaton,FL33431,USA
[email protected]
ProfessorSusanScott
DepartmentofQuantumScience
AustralianNationalUniversity
ScienceRoad
Acton0200,Australia
[email protected]
ProfessorH.EugeneStanley
CenterforPolymerStudiesDepartmentofPhysics
BostonUniversity
590CommonwealthAvenue,Room204B
Boston,MA02215,USA
[email protected]
ProfessorMartinStutzmann
WalterSchottkyInstitut
TUMünchen
85748Garching,Germany
[email protected]
Graduate Texts in Physics publishes core learning/teaching material for graduate-
andadvanced-levelundergraduatecoursesontopicsofcurrentandemergingfields
within physics, both pure and applied. These textbooks serve students at the
MS- or PhD-level and their instructors as comprehensive sources of principles,
definitions,derivations,experimentsandapplications(asrelevant)fortheirmastery
and teaching, respectively. International in scope and relevance, the textbooks
correspondtocoursesyllabisufficientlytoserveasrequiredreading.Theirdidactic
style, comprehensiveness and coverage of fundamental material also make them
suitable as introductions or references for scientists entering, or requiring timely
knowledgeof,aresearchfield.
Moreinformationaboutthisseriesathttp://www.springer.com/series/8431
Sérgio Luiz Morelhão
Computer Simulation Tools
for X-ray Analysis
Scattering and Diffraction Methods
123
SérgioLuizMorelhão
InstituteofPhysics
UniversityofSãoPaulo
SãoPaulo,Brazil
TheauthorwishtoacknowledgeLDDidacticforsponsoringthetranslationofthisbookfrom
Portuguese,itsoriginallanguage.
ISSN1868-4513 ISSN1868-4521 (electronic)
GraduateTextsinPhysics
ISBN978-3-319-19553-7 ISBN978-3-319-19554-4 (eBook)
DOI10.1007/978-3-319-19554-4
LibraryofCongressControlNumber:2015944087
SpringerChamHeidelbergNewYorkDordrechtLondon
©SpringerInternationalPublishingSwitzerland2016
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Book Credits
TranslationintoEnglish:
LuanaGuedes,GaryFray
PrioridadeConsultoriaLtda.
ForsponsoringthetranslationofthisbookfromPortuguese,itsoriginallanguage.
LDDIDACTICGmbH,Leyboldstr.1,50354Hürth,Germany
vii
Preface
This book is dedicated to students who need to assimilate extensive knowledge
in a short period of time. The international scientific production has increased at
a breakneck pace, demanding more dynamic approaches and synergies between
different areas of knowledge. Mastering X-ray scattering and diffraction methods
meanstobecompetenttoworkinaninfinityofareas,studyingthevarioussystems
where the organizational understanding of matter at the atomic scale is necessary.
SincethediscoveryofX-radiation,itsuseasaninvestigativetoolhasalwaysbeenin
wideexpansionprovidedbyadvancesininstrumentalandcomputationalresource.
The current development in the fields of medicine and technology has as one of
its supporting pillars the structural analysis offered by X radiation. One of the
greatest difficulties faced by beginners in the effective use of this fantastic tool is
in analyzing the experimental results. Few are the situations where it is possible
to extract structural information directly from the experiments. In most situations,
computer programs are necessary for simulating the interaction of radiation with
matter. The advent of intense radiation sources and the rapid development of
nanotechnologyconstantlycreatechallengesforsolutionsbeyondthoseofferedby
thealreadysettledtechniques.Preparingnewresearchersforthisscenarioofrapid
and drastic changes requires more than teaching physical phenomena theories, it
also calls for teaching how to implement them in a simple and efficient way. In
this book, the fundamental concepts needed to analyze a wide range of materials
(macromolecules,liquids,nanoparticles,polymers,amorphous,polycrystals,small-
moleculecrystals,andproteincrystals)usingscatteringanddiffractiontechniques
are demonstrated through computer simulation tools. The chapters follow an
ascending order going from disordered to ordered matter, covering various types
ofsamplesandtargetingaunificationoftheoreticalapproaches.Thereareexercises
thatgowitheachtopicpresented,whichareproposedandsolved.Therearemore
than80routinesinMatLabdevelopedforsolvingtheexercises.Therefore,besides
X-ray physics, this book also offers a practical programming course in modern,
high-levellanguagewithaninfinityofgraphicandmathematicalresources.
SãoPaulo,SP,Brazil SérgioL.MorelhaQo
ix
