Selected Topics in Physics and Engineering Physics
Multidisciplinary Reactor Safety Analysis and Accident Tolerant Fuel

Short title: Reactor Safety Analysis


Department of Physics and Engineering Physics

Winter 2016



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B. Szpunar, Ph.D., P. Eng.

Office:  Physics Rm 207.

Phone:  966-6462






This course is focused on multidisciplinary analysis of nuclear reactor safety. It is recommended for graduate students and senior undergraduate students from the Departments of Physics and Engineering Physics, Chemistry, Mechanical Engineering: and Chemical Engineering. This course will benefit students who are interested in computational materials science or may like to be employed in nuclear industry. The compact lecture, based on this course content, was included in Joint UOIT-IAEA Course on Science and Technology of Supercritical Water-Cooled Reactors , UOIT, 2016, Session VIII: Nuclear Fuels. The results from 2016 Winter Term were presented as a common paper of all students at 13th International Conference on CANDU Fuel, Kingston, 2016 August 15-18. The selected results from 2017 and Winter Terms where presented at 2017 the International Conference on Composite Material, Polymer Science and Engineering, June 24-25, 2017, Toyama, Japan and the related paper was awarded Best Paper Award.

The conventional focus of nuclear reactor safety analysis and training courses has been predominantly on the reactor physics component but real nuclear accidents (like in Fukushima) demonstrate that a nuclear mishap should be viewed using interdisciplinary tools. For example, a nuclear fuel may melt not only because of enhanced neutron flux but also because its thermal conductivity degrades when it oxidizes. There are also new efforts on developing accident tolerant nuclear fuel. We can make reactor safer by using alternative materials and theirs implication will be studied by research in laboratory.

This course involves research and group simulation project (done in computer lab) on accident tolerant nuclear fuels. The specially designed (e.g.: QE_nipy_advanced ), easy to use, tools for engineering student will be provided. However a new software developments projects will be also an option for students. The lab will be also used to introduce students to Plato, UofS supercomputer with its linux environment, scientific libraries, multi-scale simulations using Quantum Espresso, an integrated suite of Open-Source computer codes based on density-functional theory and programming in python (ipython) and MAPLE. Additionally students are asked to provide analysis on human error factor in nuclear accident and in 2017 winter term our undergraduate student (Momina Butt) additionally created the attached video.


Required Materials:

Students are required to bring laptops.




There is no textbook for this course.



Permission of instructor.









Friday (1:30 pm – 2:20 pm) Phys. Room nr. 129






Friday (2:30 pm – 5:30 pm) Phys. Room nr. 129






Assignments, solutions, lab schedules, general course information, and announcements will be posted on the course website. Students are responsible for following the information on the course website:


Learning Outcomes:


  1. Through research and lectures students will learn about a multidisciplinary aspect of nuclear reactor safety.
  2. Students will be introduced to the concept of Accident Tolerant Nuclear Fuel and will be able to explore its relation to reactor safety during laboratory simulation projects.
  3.  The new interface that was recently developed at the UofS will allow students to use easily the state of the art code (Quantum Espresso) to predict thermo-mechanical properties of the selected by instructor compounds of interest.
  4. Students will learn how to prepare a technical summary on findings using the provided software, EXCEL and experimental data available in the literature.
  5. Students will develop understanding of behavior of nuclear fuel during an accident using the provided code in MAPLE. The learning will be reinforced by a completion by each student the final report about theirs investigations. The interesting results will be published in the common group publication.
  6. Students will learn not only about modern methods for predicting properties of nuclear materials but will also gain experience in using both modern programming language (ipython) and traditionally used in nuclear industry: scientific Fortran.
  7. Note: all custom developed software used in this class is restricted to the usage for this course only or in the research group of instructor.
  8. Students will learn about the basic principles used in condensed matter and nuclear physics.
  9. Students will learn about various nuclear reactor designs, accidents and the effect of human factor in it. 


Course Credit:







Office Hours:

Monday 2-3 pm.



Course Overview:


Summary: Multidisciplinary aspect of reactor safety and course structure; The concept of Accident Tolerant Nuclear Fuel and its relation to laboratory simulation project; Application of Density Functional Theory in evaluating the thermo-mechanical properties of various enhanced thermal conductivity materials; Structure of matter; Radiation; Binding Energies; Nuclear models; Fission; Neutron transport; Bare reactor; Criticality;  Reactor energy distributions and thermal analysis of fuel element; Nuclear reactor control; Principal characteristics of power reactors; Review of major nuclear accidents;  Enhancements in Generation IV nuclear reactors.  The concepts presented in the lectures will be explored via simulation projects using provided software. Software is written in FORTRAN, MAPLE and IPython and students are required to bring their own laptops.

Class Schedule:

Lectures (13 hrs)

1.      Introduction (1 hour)

·        Multidisciplinary aspect of reactor safety and course structure; The concept of Accident Tolerant Nuclear Fuel and its relation to laboratory simulation project.

2.      Application of Density Functional Theory (3 hours)

    • Introduction to Density Functional Theory and Quantum Espresso code; Equilibrium Structure of Solid; Phonons, Debye Model, Specific Heat;  Thermal Expansion, Mechanical  Properties, Thermal Conductivity.

3.      Introduction to Nuclear Physics (2 hours)

    • Structure of matter; Masses; Binding Energies; Elastic and inelastic scattering; Radiation.

4.      Fission (1 hour)

    • Induced Fission; Chain reaction,

5.      Introduction to MAPLE and Scientific Fortran programming (1 hour)

    • MAPLE and Fortran programming structure, mathematical expressions; Examples: MAPLE code simulating temperature profile and stoichiometry deviation during nuclear accident and Fortran code for thermal conductivity calculations.

6.      Mid-term exam  (1 hour)

7.      Fission, Nuclear Reactors and Accidents, (2 hours)

    • Induced Fission; Four-Factor Formula.
    • Safeguards by design; Nuclear fission reactors types.
    • Reactor control and historical accidents overview.
    • Temperature profiles; Core degradation (Oxidation) and gaseous fission product release.
    • Fuel cladding hydrogen embrittlement.

8.      Presentations by students of the results of projects on various high temperature conductivity materials and discussions/presentations on human factor in accidents (2 hours)

Simulation – laboratory project (36 hrs):

1.      Introduction and setup (3 hours)

                           i.          Introduction to Linux and object oriented programming using python/ipython.

                          ii.          Introduction to local supercomputers, computational resources and setup.

                        iii.          Demonstration of calculations by Quantum Espresso code:Calculations using remote computers from QE_nipy_advanced web page.

2.      Performing calculations for the selected high temperature material using examples from QE_nipy_advanced web page and Quantum Espresso code (27 hours)

                         i.             Geometry optimization.

                       ii.             Electronic structure calculations.

                      iii.             Phonons.

                      iv.             Elastic constants.

                        v.             Thermal expansion.

3.      Performing calculations of the thermal conductivity and temperature profile in a composite fuel pellet (6 hours)

                         i.     Provided FORTRAN and MAPLE codes will be used to perform the final calculations.   The data obtained from Quantum Espresso code in the previous five exercises will be used as an input.

                       ii.     Final results and completed documentations will be stored on the provided storage device.


Reading List:

Recommended Literature

1)      An Introduction to Nuclear Materials: Fundamentals and Applications, by K. Linga Murty, Indrajit Charit, Publisher: Willey (2013), ISBN: 978-3-527-40767-5, pp. 382.,subjectCd-PH20.html

2)      Materials for Nuclear Plants, From Safe Design to Residual Life Assessments, W. Hoffelner, 2013, Springer-Verlag,, ISBN: 978-1-4471-2914-1, pp. 478.

3)      Atomic Accidents: A History of Nuclear Meltdowns and Disasters: From the Ozark Mountains to Fukushima, James Mahaffey, ISBN-13: 978-1605984926 ISBN-10: 1605984922 Edition: 1st, 2014 (Kindle Edition).

4)      Nuclear Engineering Fundamentals, a Practical Perspective, Robert E. Masterson, CRC Press, Taylor & Francis Group, ISBN-13-978-1-4822-2149-7, 2017, pp. 961.

5)      Fundamentals of Nuclear Engineering, Brent J. Lewis, E. Nihan Onder, Andrew A. Prudil, Wiley, ISBN: 978-1-119-27149-9: , Canadian Distributor:, 2017, pp.984.

6)      Reactor Safety Design and Safety Analysis, V.G. Snell, UNENE (University Network of Excellence in Nuclear Engineering), 2015,'The Essential CANDU' textbook.

7)      Nuclear energy: Radical Reactors, M. Mitchell Waldrop, Nature, 492 (2012) 26–29

a.      doi:10.1038/492026a :

8)      For basics references see e.g.: Physics for Scientists and Engineers with Modern Physics, 9th Edition, Raymond A. Serway, John W. Jewett, ISBN-10: 1133954057, 2014, BROOKS/COLE, CENGAGE Learning, Part 6 and Solid State Physics, J. R. Hook, H. E. Hall, 2nd Edition, ISBN: 978-0-471-92805-8, 1995, John Willey & Sons  Ltd..; Thermal Energy at the Nanoscale, T.S. Fisher, ISBN 978-9814449786, 2014, World Scientific, First chapter:  

other useful, educational links:

New reference about Density Functional Theory: Fundamentals of Condensed Matter Physics, M.L. Cohen, S.G. Louie, June, 2016, Cambridge University Press, ISBN: 9780521513319, pp. 446.

9)      Computational Materials Science, an Introduction, June Gunn Lee, 2nd Edition, CRC Press, Taylor & Francis Group, LLC, ISBN -13-978-1-4987-4973-3, 2017, pp. 351.

10)   An Introduction to Nuclear Physics, 2nd Edition, By W. N. Cottingham, University of Bristol, Publisher: Cambridge University Press (2001), pp. 271, Book DOI:



11)   Introduction to Nuclear Engineering, J. R. Lamarsh, A. J. Baratta, Prentice Hall, Inc., 2001, 3rd Edition, pp. 783. 

12)   Nuclear Engineering: Theory and Technology of Commercial Nuclear Power, R.A. Knief, CRC Press, Taylor & Francis, 1992, 2nd Edition, ISBN: 9781560320890, pp. 770.

13)   Nuclear Heat Transport, M. M. El-Wakil, American Nuclear Society, Illinois, 1993, pp. 502.

14)   Nuclear Systems Volume I: Thermal Hydraulic Fundamentals, N.E. Todreas, M. Kazimi, CRC Press, Taylor & Francis, 2012, ISBN 978-1439808870, 2nd Edition, pp. 1004.

15)   Nuclear Principles in Engineering, T. Jevremovic, ISBN: 978-0-387-85607-0, 2009, pp. 546.

16)   Physics of Nuclear Radiation: Concepts, Techniques and Applications, C. Rangacharyulu, CRC Press, Taylor & Francis, 2013, 1st Edition, ISBN 1439857776, pp. 369.

17)   Chapter 1. Introduction to Nuclear Physics (PDF) - MIT


18)   Chapter 7, Radioactive decay (PDF) - MIT


19)   Fundamentals of Nuclear Power, Energy Center – SUFG, 2012

20)   Overview of Nuclear Reactor Systems and Fundamentals


21)   Nuclear Reactors, Edited by Amir Zacarias Mesquita, ISBN 978-953-51-0018-8, 350 pages, Publisher: InTech,, 2012,

22)   Nuclear Energy in the 21st Century: World Nuclear University Primer Paperback – July 1, 2012, by Ian Hore-Lacy, ISBN-13: 978-0955078453 ISBN-10: 0955078458, 3rd Edition.


23)   CANTECH publication library

a.      (

b.      Reactor Physics:

c.      Safety and Licensing Philosophy and Experience at Ontario Hydro Nuclear Generating Stations::

d.      Chernobyl – A Canadian Perspective:

e.      Why a Chernobyl-type accident cannot happen in CANDU reactors:

f.       Materials:

24)   Nuclear “Near Misses” at U.S. Reactors Since 1986


25)   Fukushima Daiichi nuclear disaster:,

26)   Nuclear and radiation accidents:

27)   MIT Open Courseware:


29)   R.A. Causey, D.F. Cowgill, and B.H. Nilson, Review of the Oxidation Ratio of Zirconium Alloys SAND2005-6006 (2005).

30)   Fundamental Aspects of Nuclear reactors Fuel Elements, D.R. Olander, 1976, Technical Information Centre, TID-26711-P1

31)   Szpunar B., The 1st Annual International Conference on Physics & Chemistry, 22-25 July 2013, Athens, Greece, ATINER’S Conference Paper Series, No: PHY2013-0527, ISSN 2241-2891, , Multidisciplinary Reactor Safety Studies: Application of First Principles Calculation.

32)   Quantum Espresso with ipython interface for engineering students.

33)   Lewis B. J., Szpunar B. and F. C. Iglesias, J. Nuclear. Matter., 306, 2002, 30-43, Fuel Oxidation and Thermal Conductivity Model for Operating Defective Fuel Rods.

34)   Szpunar B., Lewis B. J., Arimescu V. I., Dickson R. S. and Dickson L. W., J. Nuclear. Matter., 294, 2001, 315-329, Three-Component Gas Mixture Transport in Defective CANDU Fuel Rods.


Other links


Dissertations and Theses on MD (LAMMPS):

a.      Ravi Kiran Siripurapu, MSc: Mech. Eng., USask 2013, Molecular Dynamics Simulation of Zirconium Hydrides.

b.      Oladimeji, Dotun, MSc,  Phys. & Eng. Phys, USask, 2017, Thermal Conductivity of Nuclear Fuel and its Degradation by Physical and Chemical Burnup.

c.      Rahman Jahidur, M.A.Sc.: Dept. Mat. Sci. & Eng., McMaster, 2009, ATOMISTIC SIMULATIONS FOR COMPUTING SOLID LIQUID INTERFACE

d.      Rahman Jahidur, PhD.: Dept. Mat. Sci. & Eng., McMaster, 2014,  Molecular dynamics (MD) simulation study of low angle grain boundary (LAGB) mobility in pure Al and Al-Mg alloys.




Handbook of Generation IV Nuclear Reactors,  I. Pioro, (2016), Elsevier, ISBN: 9780081001493. pp. 940.

Chart of the nuclides provided by Dr. Jason Donev

Economics of SMR, Viewpoint, OCN, May 8, 2015

POWERFUL Possibilities, OCN, March 10, 2017





Evaluation Components:


1)             Nuclear Materials Properties (10%). This assignment will include examples on evaluating properties of materials. It will be a preparation for a mid-term exam that will have similar questions.

2)             Nuclear Physics Basics (10%). This assignment will include many simple nuclear basics problems. It will be a preparation for a mid-term exam that will have similar questions.

Essay (5%):

Review “Atomic Accidents: A History of Nuclear Meltdowns and Disasters: From the Ozark Mountains to Fukushima, ISBN-13: 978-1605984926 ISBN-10: 1605984922 Edition: 1st, 2014 (Kindle Edition) by James Mahaffey” and write summary/essay about human error in each accident.

Exam (20%):

Open book/notes midterm exam.  There will be mixture of problems and questions for the midterm exam. The problems will be similar to the used in the assignments 1 and 3, therefore both undergraduate and graduate students will have the same version of exam.

Simulation Project (55%):

1)      Instructor will select a compound for each student for the project. Students will be performing calculations for the selected material using provided interface to Quantum Espresso (QE) code and examples written in ipython. The following investigations should be completed within 30 hours of laboratory time.

a.         Geometry optimization.

b.         Electronic structure calculations.

c.         Phonons.

d.         Elastic constants.

e.         Thermal expansion.

The results of each completed calculations should be stored in a Summary on QE calculations that would include tables in EXCEL format and plots. The used ipython script and the directories with the final calculations should be stored in the allocated space.

2)      In 9 hours of laboratory time the results from QE will be used as an input to the provided Fortran code for the calculation of the thermal conductivity of the compound. Next the thermal conductivity data will be used in the provided MAPLE code for the investigation of behavior of nuclear reactor.

3)      All findings (including Summary on QE calculation, stored data) will be described in details in the Final Report, which will be used for marking the project.


Important Dates:



  Date: 3.2.17       Assignment 1 due

  Date: 17.2.17     Assignment 2 due

  Date: 10.3.17     Midterm Exam

  Date: 24.3.17     QE project technical summary due

  Date: 31.3.17     Essay and presentation due

  Date: 31.3.17     Final Report due


Late Assignments


Note: Marks for a late assignment will be reduced by 20% per day.


Grading Scheme:





Mid-term exam


Simulation Project







Final Grades:

The final grades will be consistent with the “literal descriptors” specified in the university’s grading system.

For information regarding appeals of final grades or other academic matters, please consult the University Council document on academic appeals.





Integrity Defined (from the Office of the University Secretary)


The University of Saskatchewan is committed to the highest standards of academic integrity and honesty.  Students are expected to be familiar with these standards regarding academic honesty and to uphold the policies of the University in this respect.  Students are particularly urged to familiarize themselves with the provisions of the Student Conduct & Appeals section of the University Secretary Website and avoid any behavior that could potentially result in suspicions of cheating, plagiarism, misrepresentation of facts and/or participation in an offence.  Academic dishonesty is a serious offence and can result in suspension or expulsion from the University.


All students should read and be familiar with the Regulations on Academic Student Misconduct ( as well as the Standard of Student Conduct in Non-Academic Matters and Procedures for Resolution of Complaints and Appeals (


For more information on what academic integrity means for students see the Student Conduct & Appeals section of the University Secretary Website at:




Examinations with Disability Services for Students (DSS)


Students who have disabilities (learning, medical, physical, or mental health) are strongly encouraged to register with Disability Services for Students (DSS) if they have not already done so. Students who suspect they may have disabilities should contact DSS for advice and referrals. In order to access DSS programs and supports, students must follow DSS policy and procedures. For more information, check, or contact DSS at 966-7273 or


Students registered with DSS may request alternative arrangements for mid-term and final examinations. Students must arrange such accommodations through DSS by the stated deadlines. Instructors shall provide the examinations for students who are being accommodated by the deadlines established by DSS.