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CME8129 : Modelling Materials and Processes

  • Offered for Year: 2024/25
  • Module Leader(s): Dr Adrian Oila
  • Lecturer: Dr Jie Zhang
  • Owning School: Engineering
  • Teaching Location: Newcastle City Campus

Your programme is made up of credits, the total differs on programme to programme.

Semester 1 Credit Value: 20
ECTS Credits: 10.0
European Credit Transfer System


The aim of this module is to introduce the practical aspects of the basic methods used in the computational modelling of materials and processes. Both fundamental modelling and data-driven modelling techniques will be introduced.

Outline Of Syllabus

Time-scales and length-scales in materials structure and behaviour.

Interatomic potentials: cohesive energy, pair potentials, determining parameters in potentials.

Electronic structure methods: density functional theories, wave functions, pseudopotentials.

Molecular dynamics: atomic model in MD, embedded atom method, solutions for Newton’s equations of motion.

Multivariate statistical data analysis: linear regression, multiple linear regression, principal component analysis (PCA), principal component regression, ridge regression.

Nonlinear regression: polynomial regression, orthogonal least square regression.

Machine learning techniques: neural networks, radial basis function networks, extreme learning machines, recurrent neural networks, bootstrap aggregated neural networks, advanced topics in machine learning

Teaching Methods

Teaching Activities
Category Activity Number Length Student Hours Comment
Guided Independent StudyAssessment preparation and completion184:0084:00Assessment preparation and completion
Structured Guided LearningLecture materials61:006:00Non-synchronous online materials
Scheduled Learning And Teaching ActivitiesLecture121:0012:00Lectures
Scheduled Learning And Teaching ActivitiesSmall group teaching81:008:00Tutorials and formative exercise
Guided Independent StudyIndependent study190:0090:00Review lecture notes and recommended texts as appropriate
Teaching Rationale And Relationship

Recorded lectures will be used to introduce the main topics. The lectures will be used to deliver material not covered in the recorded lectures and also to revise the content of recorded lectures.

The tutorials are supervised activities in which the students apply the knowledge that they gain during lectures and private study to setup and run simulations and to analyse the results.

Assessment Methods

The format of resits will be determined by the Board of Examiners

Other Assessment
Description Semester When Set Percentage Comment
Report1M50Report 1 (modelling materials - approx. 1500 words)
Report1M50Report 2 (modelling processes - approx. 1500 words)
Formative Assessments

Formative Assessment is an assessment which develops your skills in being assessed, allows for you to receive feedback, and prepares you for being assessed. However, it does not count to your final mark.

Description Semester When Set Comment
Lab exercise1MFormative exercise during the tutorial sessions
Assessment Rationale And Relationship

The two reports provide an appropriate way to assess both theoretical understanding (M1) and problem solving skills (M2) and software skills (M3).

They also develop the ability to select and critically evaluate technical literature (M4) and communication skills (M17).

Reading Lists