Prof R Davidchack, Prof H Dong
No more applications being accepted
Competition Funded PhD Project (Students Worldwide)
About the Project
The project will use molecular dynamics simulations of both empirical (e.g. using LAMMPS) and ab initio (e.g. using VASP) models of technologically important materials, such as Al, Al2O3, Ni-based superalloys, etc., to investigate structural and thermodynamic properties of interfaces between such materials that occur during processing. The work will involve identifying appropriate molecular models for such materials, setting up simulations of solid-liquid and solid-solid interfaces with various geometries, and obtaining detailed information about structural and thermodynamics properties of the interfaces.
The project will focus on developing reliable interface characterisation methods in molecular dynamics simulation of model materials. An important challenge is selection of appropriate model potentials (force fields) which characterise atomistic interactions within the material. Several novel force field frameworks have been proposed recently (e.g. ReaxFF, COMB) which need to be tested with respect to their applicability to the study of interfaces. The results will be compared to data from X-ray diffraction experiments at Diamond Light Source.
Funding Notes
IMPaCT students are fully funded studentships which include:
• A full UK/EU fee waiver for 4 years
• An annual tax free stipend of £14,777 (2018/19)
• Possibility of additional top up for industry sponsored projects.
• Generous Research Training Support Grant.
Studentships are open to UK Home / EU applicants who meet the residency criteria which is set out by the Research Council EPSRC.
A limited amount of partial funding is available for exceptional international applicants who are highly qualified and motivated. Due to the nature of this funding, the CDT would only be able to cover the cost of the Home/EU fees and therefore the applicant would need to either find alternative funding or self-fund the fee difference
References
Liu J, Davidchack RL, and Dong HB, Molecular dynamics calculation of solid-liquid interfacial free energy and its anisotropy during iron solidification, COMPUTATIONAL MATERIALS SCIENCE 74: 92-100 (2013)