Ben-Gurion University of the Negev
Material Engineering
Name of the module: Introduction to Computational Materials Engineering
Number of module: 365-1-4997
BGU Credits: 3
Course Description:
ECTS credits: 4
The course will introduce the concepts of computational science and their
Academic year: 2012-2013
application to materials modeling problems. In particular, the course will present
Semester: Spring semester
molecular dynamics and Monte Carlo methods for modeling thermodynamic and
Hours of instruction: 3 hours per
kinetic problems.
week
Aims of the module:
Location of instruction:
will be
Students will learn about computational modeling and to apply it in the form of
defined
molecular dynamics and Monte Carlo methods to materials problems using
Language of instruction: Hebrew
Matlab.
Cycle: First cycle
Objectives of the module:
Position: an advanced course for
To familiarize students with computational modeling for materials science.
undergraduate students of Materials
Learning outcomes of the module:
Engineering Department
On successful completion of the course the students should be able to:
Field
of
Education:
Materials
1.
Engineering
Explain the difference between a computational solution and an analytical
solution of a differential or integral equation.
Responsible department: Materials
2.
Solve selected mathematical problems using computational methods
Engineering
3.
Design, write and implement a molecular dynamics or Monte Carlo
General prerequisites: none
program to calculate thermodynamic or kinetic parameters.
Grading scale: the grading scale
would be determined on a scale of 0 –
Attendance regulation: attendance and participation in class is mandatory.
100 (0 would indicate failure and 100
complete success 0 to 100), passing
grade is 56.
Lecturer: Prof. Guy Makov
Contact details: room 114, building
59
Office phone: 08-6461823
Email: makovg@bgu.ac.il
Office hours:
TBD
Module evaluation: at the end of the
semester the students will evaluate the
module, in order to draw conclusions,
and for the university's internal needs.
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Ben-Gurion University of the Negev
Material Engineering
Confirmation:
the
syllabus
was
confirmed by the faculty academic
advisory committee to be valid on
Teaching arrangement and method of instruction: lectures and assignments
Assessment:
TBD
2012-2013.
Work and assignments: will be defined
Last update: 02.08.2012
Time required for individual work: in addition to attendance in class, the students
are expected to do their assignment and individual work: at least 2hours per week.
Module Content\ schedule and outlines:
Overview, Modelling concepts, Problem of real materials modelling : Review of
scientific computing basics, Numerical solution of equations of motion; (6h)
Random Walks STP 3 (3h)
Molecular Dynamics: Interatomic potentials, Periodic boundary conditions (6h)
Molecular dynamics of liquids and solids; (3h)
Monte Carlo techniques; (6h)
Concepts in statistical mechanics; (6h)
MC of thermal systems (3h)
Advanced Topics: Lattice models for solids; Lattice models for defects in solids;
,Constant temperature molecular dynamics; (6h)
Required reading:
An Introduction to Computer Simulation Methods Third Edition
by Harvey Gould, Jan Tobochnik, and Wolfgang Christian (Addison-Wesley, 2006)
Thermal and Statistical Physics, by Harvey Gould & Jan Tobochnik (Princeton
University Press, 2010)
Additional Reading:
Understanding Molecular Simulation by Daan Frenkel and Berend Smit (Academic
Press, 2001)
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