Doctoral Training Centre Theory and Simulation of Materials If you relish the challenge of understanding mathematically complex physical phenomena, and you want to apply your talent for theory to address some of the most significant issues faced by modern society, read on. It is hard to think of a single modern technology that is not completely dependent on materials. The production of energy, telecommunications, aerospace and land transportation; the storage, processing and transmission of information; healthcare; security and defence and more, are all dependent on materials. Our ability to use theory and simulation to guide the selection of materials, to optimise design and performance, and to predict and avoid failures are crucial to all these technologies. Theory and simulation also enable us to think the unthinkable, to create entirely new classes of materials such as materials to render objects invisible. The emphasis in this Doctoral Training Centre (DTC) is on creating new models, new theory and new computational algorithms at the frontiers of materials research, as in the surrounding examples. The PhD projects of the DTC will be carried out in the Thomas Young Centre (TYC) – the London Centre for Theory and Simulation of Materials (TSM). PURPOSE OF THE TSM DTC The TSM-DTC has been set up this year to meet the national and international need for mathematically strong physical scientists and engineers with advanced skills in the theory and simulation of materials. The aim of the DTC is to train physical science and engineering postgraduates to carry out cutting-edge multi-disciplinary research in TSM. Ionic charge (|e|) -0.01 0.00 +0.01 -0.20 0.00 +0.20 Hartree potential (V) Radiation damage simulation: a 1 MeV ion moves left-to-right down a <100> channel in copper, simulated using time- dependent tight-binding in a simulation cell of 14080+1 ions. Above: the on-site ionic charges show the negatively charged ion is ahead of the compensating screening charge cloud. Below: the Hartree potential in the plane shows a gradient against the direction of motion, indicating a Coulomb drag force. The central theme is bridging length and time scales since the need to bridge scales poses some of the most challenging problems in TSM. Students will be given a broad foundation in theoretical materials physics together with techniques of simulating materials across the wide range of length and time scales that are likely to be met in industrial and academic research. THE DTC EXPERIENCE This DTC will provide a cutting-edge educational and research environment in TSM across length and time scales, spanning the disciplines of physics, materials, chemistry and mechanical engineering to enable students to learn to view materials problems from different perspectives. To achieve this, the first year will provide a rigorous training in the required theoretical methods and simulation techniques through the new MSc course in TSM. The PhD research project, which will occupy years 2-4, will have two supervisors (one of whom may be in industry or at another university) whose combined expertise will bridge multiple length and time scales. A key emphasis of research projects will be on the development and implementation of new theory and code for materials simulation. Other activities that each cohort of DTC students will participate in and benefit from include: ● weekly tea and talk with the Cohort Mentor ● monthly Journal Club ● MSc conference at the end of year 1 ● annual Computational Methods workshop ● award-winning transferable skills courses ● seminars, workshops and soirees of the TYC ● annual DTC Open Day and Conference Metamaterials: it has recently been noticed that the optical properties of a material may be tailored by adjusting its microstructure as well as its chemistry. Simulation has been used to design such metamaterials, which can even be made to have a negative refractive index. Applications include a perfect lens and an electromagnetic cloak, depicted above. HOW TO APPLY Prospective applicants are encouraged to make informal enquiries by contacting the Admissions Tutor Dr. Peter Haynes. Applications must be made through the Department of Physics. Applicants should have, or expect to achieve, a first class Bachelor's or Master’s degree in the physical sciences or engineering. The selection procedure will include an interview with members of the Research Board of the TSM-DTC. The DTC has funding from the EPSRC for up to ten four-year PhD studentships per year. This funding may be used to pay the fees of students from the UK and EU, and also the stipends of students who have been "ordinarily resident" in the UK for the last three years. Applications from students with their own funding are welcomed. Imperial also has a number of scholarships for postgraduate study. Rubber toughened epoxy adhesives: when the material is stressed (e.g. at a crack tip), there will be triaxial tensile stresses acting on the rubber particle due to the different elastic moduli and Poisson ratios of the rubber particle and the surrounding matrix. This leads to cavitation of the rubber particles which enables plastic void growth, and hence a large increase in the toughness. Such materials are being used in the Airbus A380 ‘superjumbo’ . Inset: the stress field. Rubber particle Epoxy matrix Microstructure prediction: superalloys have very inhomogeneous microstructures containing features such as ‘freckles’ that cause creep and fatigue failure. Multiscale simulation methods have been applied to model the solidification process, improving predictions of freckle formation. THE MSc COURSE: YEAR 1 The first year is a 12-month, 90-ECTS, Bologna-compliant MSc in the Theory and Simulation of Materials. This course provides a foundation in theoretical materials physics and its applications in simulations across length and time scales. There are six core courses: ● Mathematical and Computational Methods ● Equilibrium in Materials ● Change in Materials ● Electronic Structure of Materials ● Elasticity and Microplasticity ● Materials Simulation from Electrons to Finite Elements Students will also select two options in the first year and may take further options in later years. Possible options include: ● Methods of Characterising Materials ● Advanced Continuum Theories of Microstructural Evolution ● Polymers and Soft Condensed Matter Physics ● Advanced Continuum Field Theory of Defects ● Strengthening Mechanisms and Fracture ● Advanced Electronic Structure & Metamaterials ● Continuum Theory of Static and Dynamic Plasticity ● Advanced Techniques of Materials Simulation For both the core courses and options, the teaching involves a mix of lectures, directed reading, problem classes, computational exercises and seminars. First-principles quantum-mechanical calculations: when doped with magnesium TiO 2 forms the cubic MgTi 2 O 4 phase. The electrons donated from the Mg ion are predicted to localise strongly in particular Ti-d orbitals. The localised electrons interact strongly to form a beautiful orbitally ordered chiral spin phase which has been observed in neutron diffraction experiments. The bonds distort from the cubic structure to form alternating short (purple) and long (red) bonds due to the alternating orbital occupancy.
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Doctoral Training Centre
Theory and Simulation of MaterialsIf you relish the challenge of understanding mathematically complex physical phenomena, and youwant to apply your talent for theory to address some of the most significant issues faced by modernsociety, read on. It is hard to think of a single modern technology that is not completely dependent onmaterials. The production of energy, telecommunications, aerospace and land transportation; thestorage, processing and transmission of information; healthcare; security and defence and more, are alldependent on materials. Our ability to use theory and simulation to guide the selection of materials, tooptimise design and performance, and to predict and avoid failures are crucial to all these technologies.Theory and simulation also enable us to think the unthinkable, to create entirely new classes ofmaterials such as materials to render objects invisible. The emphasis in this Doctoral Training Centre(DTC) is on creating new models, new theory and new computational algorithms at the frontiers ofmaterials research, as in the surrounding examples. The PhD projects of the DTC will be carried out inthe Thomas Young Centre (TYC) – the London Centre for Theory and Simulation of Materials (TSM).
PURPOSE OF THE TSM DTCThe TSM-DTC has been set up this year to meet the national and international need for mathematicallystrong physical scientists and engineers with advanced skills in the theory and simulation of materials.The aim of the DTC is to train physical science and engineering postgraduates to carry out cutting-edgemulti-disciplinary research in TSM.
Ionic charge (|e|)-0.01 0.00 +0.01
-0.20 0.00 +0.20Hartree potential (V)
Radiation damage simulation:a 1 MeV ion moves left-to-rightdown a <100> channel incopper, simulated using time-dependent tight-binding in asimulation cell of 14080+1 ions.Above: the on-site ionic charges
show the negatively charged ion is ahead of thecompensating screening charge cloud. Below: the Hartreepotential in the plane shows a gradient against the directionof motion, indicating a Coulomb drag force.
The central theme is bridging length and timescales since the need to bridge scales poses someof the most challenging problems in TSM. Studentswill be given a broad foundation in theoreticalmaterials physics together with techniques ofsimulating materials across the wide range oflength and time scales that are likely to be met inindustrial and academic research.
THE DTC EXPERIENCEThis DTC will provide a cutting-edge educationaland research environment in TSM across lengthand time scales, spanning the disciplines ofphysics, materials, chemistry and mechanicalengineering to enable students to learn to viewmaterials problems from different perspectives.To achieve this, the first year will provide arigorous training in the required theoreticalmethods and simulation techniques through thenew MSc course in TSM. The PhD research project,which will occupy years 2-4, will have twosupervisors (one of whom may be in industry or atanother university) whose combined expertise willbridge multiple length and time scales. A keyemphasis of research projects will be on thedevelopment and implementation of new theoryand code for materials simulation.Other activities that each cohort of DTC studentswill participate in and benefit from include:● weekly tea and talk with the Cohort Mentor● monthly Journal Club● MSc conference at the end of year 1● annual Computational Methods workshop● award-winning transferable skills courses● seminars, workshops and soirees of the TYC● annual DTC Open Day and Conference
Metamaterials: it has recently been noticedthat the optical properties of a material may betailored by adjusting its microstructure as wellas its chemistry. Simulation has been used todesign such metamaterials, which can even bemade to have a negative refractive index.Applications include a perfect lens and anelectromagnetic cloak, depicted above.
HOW TO APPLYProspective applicants are encouraged to make informal enquiries by contacting the Admissions TutorDr. Peter Haynes. Applications must be made through the Department of Physics.Applicants should have, or expect to achieve, a first class Bachelor's or Master’s degree in the physicalsciences or engineering. The selection procedure will include an interview with members of theResearch Board of the TSM-DTC.The DTC has funding from the EPSRC for up to ten four-year PhD studentships per year. This fundingmay be used to pay the fees of students from the UK and EU, and also the stipends of students whohave been "ordinarily resident" in the UK for the last three years.Applications from students with their own funding are welcomed. Imperial also has a number ofscholarships for postgraduate study.
Rubber toughened epoxy adhesives: whenthe material is stressed (e.g. at a crack tip),there will be triaxial tensile stresses acting onthe rubber particle due to the different elasticmoduli and Poisson ratios of the rubber particleand the surrounding matrix. This leads tocavitation of the rubber particles which enablesplastic void growth, and hence a large increasein the toughness. Such materials are beingused in the Airbus A380 ‘superjumbo’. Inset:the stress field.
Rubber particle
Epoxy matrix
Microstructure prediction: superalloys havevery inhomogeneous microstructures containingfeatures such as ‘freckles’ that cause creep andfatigue failure. Multiscale simulation methods havebeen applied to model the solidification process,improving predictions of freckle formation.
THE MSc COURSE: YEAR 1The first year is a 12-month, 90-ECTS, Bologna-compliantMSc in the Theory and Simulation of Materials. This courseprovides a foundation in theoretical materials physics and itsapplications in simulations across length and time scales.There are six core courses:● Mathematical and Computational Methods● Equilibrium in Materials● Change in Materials● Electronic Structure of Materials● Elasticity and Microplasticity● Materials Simulation from Electrons to Finite Elements
Students will also select two options in the first year and maytake further options in later years. Possible options include:● Methods of Characterising Materials● Advanced Continuum Theories of Microstructural Evolution● Polymers and Soft Condensed Matter Physics● Advanced Continuum Field Theory of Defects● Strengthening Mechanisms and Fracture● Advanced Electronic Structure & Metamaterials● Continuum Theory of Static and Dynamic Plasticity● Advanced Techniques of Materials Simulation
For both the core courses and options, the teaching involvesa mix of lectures, directed reading, problem classes,computational exercises and seminars.
First-principles quantum-mechanical calculations: whendoped with magnesium TiO2 forms the cubic MgTi2O4 phase.The electrons donated from the Mg ion are predicted tolocalise strongly in particular Ti-d orbitals. The localisedelectrons interact strongly to form a beautiful orbitallyordered chiral spin phase which has been observed in neutrondiffraction experiments. The bonds distort from the cubicstructure to form alternating short (purple) and long (red)bonds due to the alternating orbital occupancy.
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