Modelling in Materials Science

Teaching Methods

50% da classificação do exame final + 25% da classificação dos trabalhos práticos computacionais, cobrindo aspetos mais gerais das várias técnicas descritas + 25% da classificação do trabalho final com discussão oral, envolvendo o uso aprofundado de uma técnica de modelação.

Learning Outcomes

The students should acquire knowledge: -on modelling skills addressing the phenomena and processes typical of Materials Science and Engineering; -on modelling methods; -on advanced programming skills and use of specialized software packages; -on development and use of mathematical models as a design tool, as well as in developing insight in the inter-relationships among processing, structure, properties and behaviour of materials.

Work Placement(s)

No

Syllabus

Modeling in Materials Science and Engineering. Advantages of a modeling approach in engineering. Relationship between design, manufacture and modeling. Comparison between physical and empirical models. Estimation and scaling. Comparison between numerical and analytical methods. Implementation of analytical models in common use software. Development of advanced programming skills. Specific mathematical modeling techniques. Finite differences, finite elements, related methods. Molecular mechanics and ab-initio atomistic modeling methods, molecular dynamics, Monte-Carlo, Hartree-Fock, density functional theory. Use of materials databases. Modeling of phase diagrams. Micro-and macromechanics (multiscale) modeling. Statistical methods, cellular automata. Neural networks. Use of commercial and free modeling software.

Assessment Methods

Evaluation
Oral discussion, featuring an in-depth use of a modelling technique. : 25.0%
Resolution Problems: 25.0%
Exam: 50.0%

Bibliography

Computational materials science: the simulation of materials microstructure, D. Raabe, Wiley-VCH: Weinheim (1998)

Numerical Modeling in Materials Science and Engineering , M. Rappaz, M. Bellet, M. Deville, Springer-Verlag Berlin and Heidelberg GmbH & Co. (2002)

Computer Simulation of Liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications (1989)

An Introduction to the Finite Element Method, J.N. Reddy, McGraw-Hill (1985)

Understanding molecular simulation: from algorithms to applications, D. Frenkel and B. Smit, Academic Press (1996)