Research Fellow - School of Metallurgy and Materials - 103746 - Grade 7

Based in the School of Metallurgy and Materials, an exciting Research Fellow position is available in the field of materials discovery and computational modelling of materials, with a focus on developing computational methods to formulate new High Entropy Alloys, joining the project ' M2DESCO , funded by the EU Horizon. The post holder will work within Dr Beñat Gurrutxaga-Lerma's research group:

https://www.birmingham.ac.uk/staff/profiles/metallurgy/gurrutxaga-lema-benat.aspx

High Entropy Alloys (HEAs) are pioneering a transformative approach in material science, characterised by their remarkable mechanical properties such as elevated hardness, outstanding strength, and remarkable resistance to extreme temperature. These exceptional attributes are primarily due to their unique multi-principal element composition, which fosters a high degree of lattice distortion and a consequent strengthening effect. The project's pursuit of HEAs for high-performance coatings is driven by the goal to exploit these mechanical advantages, aiming to enhance the durability and extend the service life of components subject to severe operational conditions. By advancing the design and computational discovery of HEAs, this project aims to replace conventional coatings with these robust alternatives, thereby achieving superior performance while concurrently addressing environmental concerns by eschewing the need for critical materials and rare earth elements. The potential of HEAs to
deliver such a combination of high-end performance and sustainability positions them as a game-changer in the development of greener, more efficient coating technologies.

The role will focus on the development of a computational hierarchy with which to discover new HEA formulations that avoid critical and rare elements. This is motivated by the fact that most current known HEAs tend to be composed of rare earths and critical elements (Co, Cr, Ta, Ag,…); if HEA coatings are to be green and practicable, it is therefore crucial to formulate new HEAs that avoid or minimise such elements. Joining with our partners at PoliTo and IMR, the project will combine several state-of-the-art materials modelling techniques (DFT, ML, MD, CALPHAD) to develop a new modelling hierarchy with which to predict stable HEAs. This ambitious project will establish a new modelling paradigm for HEAs, rooted in the atomistic prediction of stable compositions and phase structures using Materials Discovery frameworks, followed by the development of novel machine-learning interatomic potentials for the most promising HEA formulations. These will then be employed
to predict relevant properties such as mechanical properties of the target HEAs and offer a ranking of formulations to help guide our experimental partners in the development of new HEA coatings.

This post holder will rely on using Density Functional Theory (DFT) for ab initio modelling to predict stable phases and crystal structures. This approach will be used to provide information on phonon dispersion bands, dislocation core structures, generalised stacking fault energies (GSFE), with which the target HEA coatings will be benchmarked against existing coatings. Liaising with our partners at PoliTo (Italy) and IMR (Romania), the post holder will use the DFT predictions to develop a large dataset with different configurations for some HEA case studies to train Machine-Learning interatomic force fields based on e.g. GAP models or Artificial Neural Networks (deep learning-based many-body potentials), aiming at assessing the prediction capabilities of both these state-of-the-art approaches. In this project, they will be employed in MD simulations to predict the structure and stability of single-phase HEA at higher temperatures. The potentials of the most
promising materials will then be used to study higher level properties such as dislocation mobility, surface hardness, and defect structure.,

• Work within specified research grants and projects and contribute to writing bids


• Operate within area of specialism


• Analyse and interpret research findings and results


• Contribute to generating funding


Main Duties

The responsibilities may include some but not all of the responsibilities outlined below.

• Develop research objectives and proposals for own or joint research, with assistance of a mentor if required


• Contribute to writing bids for research funding


• Analyse and interpret data


• Apply knowledge in a way which develops new intellectual understanding


• Disseminate research findings for publication, research seminars etc


• Supervise students on research related work and provide guidance to PhD students where appropriate to the discipline


• Contribute to developing new models, techniques and methods


• Undertake management/administration arising from research


• Contribute to Departmental/School research-related activities and research-related administration


• Contribute to enterprise, business development and/or public engagement activities of manifest benefit to the College and the University, often under supervision of a project leader


• Collect research data; this may be through a variety of research methods, such as scientific experimentation, literature reviews, and research interviews


• Present research outputs, including drafting academic publications or parts thereof, for example at seminars and as posters


• Promotes equality and values diversity acting as a role model and fostering an inclusive working culture.
  
  The post holder will develop the computational tools, and interface them with commercial software packages such as Castep, Vasp, Lammps. As this will be a key aspect of the role, experience in code development (Python, C++, Fortran) and/or numerical analysis broadly understood will be beneficial. Prior experience with materials discovery, density functional theory, molecular dynamics or atomistic modelling methods will also be advantageous. The post holder will work closely with the project partners within the UK and the EU (Spain, Germany, Italy, Greece, Belgium, Romania) to link simulation results to experimental data and support the research group, including supervision of students., Hold, or be close to completion of, a PhD relevant to research area or equivalent experience/ qualifications.


• High level analytical capability


• Ability to communicate complex information clearly


• Fluency in relevant models, techniques or methods and ability to contribute to developing new ones


• Ability to assess resource requirements and use resources effectively


• Understanding of and ability to contribute to broader management/administration processes


• Contribute to the planning and organising of the research programme and/or specific research project


• Co-ordinate own work with others to avoid conflict or duplication of effort


• Knowledge of the protected characteristics of the Equality Act 2010, and how to actively ensure in day to day activity in own area that those with protected characteristics are treated equally and fairly


• Experience/Interest in computational modelling. Experience in computer programming and code development (e.g. Python, C++) will be advantageous.


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  We believe there is no such thing as a 'typical' member of University of Birmingham staff and that diversity in its many forms is a strength that underpins the exchange of ideas, innovation and debate at the heart of University life. We are committed to proactively addressing the barriers experienced by some groups in our community and are proud to hold Athena SWAN, Race Equality Charter and Disability Confident accreditations. We have an Equality Diversity and Inclusion Centre that focuses on continuously improving the University as a fair and inclusive place to work where everyone has the opportunity to succeed. We are also committed to sustainability, which is a key part of our strategy . You can find out more about our work to create a fairer university for everyone on our website .