Checking date: 10/07/2020

Course: 2020/2021

Materials Simulation Techniques
Study: Master in Materials Science and Engineering (79)

Coordinating teacher: MOLINA ALDAREGUIA, JON MIKEL

Department assigned to the subject: Department of Materials Science and Engineering and Chemical Engineering

Type: Electives
ECTS Credits: 3.0 ECTS


Students are expected to have completed
Solid mechanics; Algebra; Numerical methods.
Competences and skills that will be acquired and learning results.
COMPETENCES: CB6, Acquire and understand concepts that provide the foundation or opportunity to be original on the development and/or application of ideas, often in a research context. CB7, Students will be able to apply the acquired knowledge and skills on problem resolution in new or hardly known environments in the context of wide (or multidisciplinary) contexts related to the area under study CB8, Students will be able to integrate knowledge to face the complexity of making assessments based on limited or incomplete information, but considering the ethical and social responsibilities associated to the application of their knowledge and assessments. CB9, Students will be able to communicate their conclusions and the knowledge and reasons that support them to specialized and the wide public in a clear and unambiguous manner CB10, Students will acquire learning skills that allow them to continue studying in an autonomous and self-paced way. CG1, Understand the challenges associated to Materials Science and Engineering in an industrial and research environment CG3, Develop team working skills in a research environment CG6, Acquire the required skills to defend a research project and its results. CG7, Develop creative strategies for decision making to solve problems associated with materials, their design, processing and behaviour. CE2, Be able to design new ways of optimizing the properties of different materials for specific applications, through the modification of their structure and composition. CE9, Consolidate specific research skills in Materials Science and Engineering CE10 Acquire knowledge and useful scientific and technical skills to solve specific problems associated with the work in a research laboratory in the field of material development and characterization LEARNING RESULTS: After the course, the students should have learned: - To identify the most important simulation techniques and their ability to solve problems in Materials Science and Engineering - The foundations of atomistic simulation techniques - The foundations of finite element modelling.
Description of contents: programme
Program of the subject: 1. Introduction to simulation in materials science and engineering. 1.1. Principles of integrated computational materials engineering (ICME) 1.2 Scales in the structure and behavior of materials 1.3 Simulation techniques at the atomic scale 1.4 Simulation techniques at the mesoscale 1.5 Simulation techniques at the continuum scale 1.6 Multiscale simulations 1.7 Application examples in materials engineering Part 1: Introduction to atomistic simulations , including Monte Carlo and Molecular Dynamics 2. Introduction to atomistic simulations 2.1 Computational methods 2.2 Quantum vs. Classical Mechanics. 2.3 QM/MM method. 2.3 Finite systems and periodic boundary conditions. 3. Monte Carlo methods and applications in materials engineering. 4. Molecular mechanics 4.1 Interatomic and molecular potentials 4.2 Geometry optimization 5. Molecular dynamics: 5.1 Integration of the equations of motion 5.2 Temperature and pressure control, neighbors, etc. 5.3 Determination of physical properties. 6. Introduction to computational thermodynamics 6.1. Thermodynamics. Gibbs free energy and models 6.2. Phase equilibrium in heterogenous media 6.3. Experimental data for thermodynamics modelling 6.4. CALPHAD method 6.5. Case study and examples Part 2: Introduction to continuum micromechanics 7. Introduction. 7.1 Mean field approaches. 7.2 Bounding methods 7.3. Periodic microfield approaches 7.4. RVEs 8. Numerical solving methods. 8.1 Introduction to the finite element method. Principles. Spatial discretization and numerical integration. Time discretization. Boundary conditions.
Assessment System
  • % end-of-term-examination 40
  • % of continuous assessment (assigments, laboratory, practicals...) 60
Basic Bibliography
  • Daan Frenkel and Berend Smit. Understanding Molecular Simulation. Elsevier.
  • Introduction to Computational Materials Science. Fundamentals to Applications. Richard Lesar. Cambridge University Press.
  • O. C. Zienkiewicz amd R. L. Taylor. . The Finite Element Method. Butterworth-Heinemann Editors.
Additional Bibliography
  • Andrew Leach. Molecular Modelling: Principles and Applications. Prentice Hall.
  • J. M. Haile. Molecular Dynamics Simulation: Elementary Methods . Wiley.
Recursos electrónicosElectronic Resources *
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The course syllabus and the academic weekly planning may change due academic events or other reasons.