The University of Adelaide

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Overview: The University of Adelaide is seeking three Ph.D. students with relevant expertise to work within the Australian Research Council Discovery project “Modelling critical mineral potential in copper-(iron)-sulphides”. This is a newly awarded research project at the interface of mineralogy, crystallography, computing, and materials science co-supported by our international partner, Pacific Northwest National Laboratory (USA) and industry partner BHP Olympic Dam. Successful applicants are expected to interact closely with academic supervisors, other PhDs and postdoctoral research fellow within the project, and other specialist support personnel. Applicants will become familiar with a wide range of computational platforms at the University of Adelaide and external facilities, and to contribute to technique development. They will also be involved in drafting and presentation of reports, and on preparing manuscripts for publication in peer-reviewed scientific journals.

Project background and requirements (applicable to all three PhD projects)
Copper-iron sulphide minerals are the main source of the copper required to power the transition to green energy production. Cu-Fe-sulphide minerals can also contain low to moderate amounts of other metals, as impurities, which are increasingly recognised as potential by-products of copper production. This project addresses the fundamental nature of these impurities from a unique computational perspective. We seek to understand the behaviour of foreign atoms trapped-in and released-from mineral lattices relative to solubility limits and crystal structure changes.
Advanced algorithms derived from ab initio-based machine learning methods, built on Density Functional Theory (DFT) and ab initio molecular dynamics (AIMD) allow calculations of solubility limits not only of element incorporation into mineral structures but also during their transformation into larger structures. Although rapidly expanding across different applications, this is an uncharted research topic with respect to the resource potential of Cu-Fe-sulphides.

At the heart of the projects is a combination of cutting-edge computational modelling techniques, machine learning, molecular dynamics, and imaging, intended to shed light on the atomic-scale distributions of critical and precious metals within copper ores. Theoretical studies will be complemented by experiments aimed at incorporating Au, Ag, Bi and Te as minor/trace elements into Cu-Fe-sulphides. We will develop machine learning algorithms capable of addressing the thermodynamic properties of large atomic systems comprising copper-iron-sulphides hosting precious and critical metals. Results will be tested against ores from world-class deposits. This computational toolkit can predict trace element behaviour, solubility limits, and Cu-Fe- sulphide speciation, potentially adaptable to other sulphide systems. The experiments will validate and constrain the theoretical predictions.

Successful candidates will be expected to work independently and as part of a larger, interdisciplinary team. You will also be expected to publish results in leading academic journals and to present their findings at internal project meetings and at national and international conferences. We also expect the candidate to share our commitment to an interdisciplinary project in which the goals carry both fundamental scientific and practical value. The University of Adelaide boasts multiple successful major projects in the minerals sector, with an emphasis on innovative industry-relevant research. The strong transdisciplinary nature of our research is almost unique among Australian universities. Although full scholarships are available, all prospective candidates will be expected to apply for competitive Australian and University postgraduate research scholarships. International students are encouraged to apply.

PhD Project 1. Solubility limits of Au, Ag, Bi, and Te in phases from the bornite-digenite solid solution: computation using machine learning potential. This project is suitable for a candidate with a materials science, molecular physics, or mathematics background but we welcome applications from earth scientists interested in ground-breaking research. The successful candidate should have good computing skills and familiarity with thermodynamics. You will perform ab initio molecular dynamic simulations (AIMD) to calculate free energies of Cu-Fe-sulphide phases in which different trace element concentrations are incorporated. Due to the structure complexity and large size of atomic unit cell, emphasis is placed on construction of machine learning potential to speed up the molecular dynamic simulation process. The student will play a leading role in the development of computational approaches to build trace element (Au, Ag, Bi, Te) solubility models for bornite-digenite solid solutions.

PhD Project 2. Thermodynamic modelling in digenite-bornite-(Au-Ag-Bi-Te) multicomponent systems
This project is suitable for a candidate with a materials science, molecular physics, or mathematics background but we welcome applications from earth scientists interested in ground-breaking research. The successful candidate should have good computing skills and familiarity with thermodynamics. You will perform ab initio molecular dynamic simulations (AIMD) to constrain the phase transition and trace element partitioning between different Cu-Fe-sulphide minerals and associated phases. Emphasis will be placed on calculating unit cell lattice parameters and thermodynamic properties of minerals. Machine learning potential is anticipated to accelerate the molecular dynamic simulation process. The student will play a leading role in the development of computational approaches to build internally consistent thermodynamic database to model trace element behaviour in the digenite-bornite system.

PhD Project 3. Phase synthesis and characterization of bornite-digenite solid solution series phases doped with Au-Ag-Bi-Te
This project is suitable for a candidate with an earth science background, but chemical engineering or materials science students with an interest in mineralogy are encouraged to apply. You will be working on experimental and empirical understanding of trace element distributions in copper sulphides Using world-class analytical facilities in our laboratories, you will develop skills for identification and characterisation of natural and synthetic phases containing precious metals, bismuth and tellurium. You will develop skills in micron- and nanoscale analysis and play a role in the development of analytical and experimental approaches in this exciting transdisciplinary research field. Applicants should be numerate and have skills in basic computing and inorganic chemistry.

Please contact Prof. Nigel Cook for further information about individual PhD projects, applicant suitability, terms and conditions (nigel.cook @adelaide.edu.au; +61 405 826 057).

All persons wishing to apply for these postgraduate positions should direct enquiries to the above, and should include curriculum vitae, academic transcripts, contact details for at least two referees, a statement of research interests (with publication list where applicable) and motivation to undertake postgraduate study in Adelaide. Applications should be received prior to 28 February 2025. The positions, which are open to both Australian and overseas nationals, will remain open until filled. We would hope that successful applicants could commence before 30th June 2025.
Applicants should be in a position to start their research in the first half of 2025. The Adelaide Graduate Centre (http://www.adelaide.edu.au/graduatecentre/) can advise prospective candidates about postgraduate study at the University of Adelaide and the grade and language proficiency requirements for entry into the University of Adelaide graduate programme.