Prof. Graeme Murch

Biography

I am one of a group of pioneers of an area that is now popularly known as 'computational materials science'. Inspired by others who were developing the first simulation techniques for studying phase transitions and thermodynamics in solids, during my PhD candidature (Flinders 1970-1973) I initiated the use of the Monte Carlo method for calculating self-diffusion kinetics properties of solids. In the years at ANSTO (1973-1975), Argonne National Laboratory (1975-1985), ICI-Australia (1985-1986) and the University of Newcastle (1986-present) I have developed a very large number of Monte Carlo-based techniques to address a very wide range of complex diffusion problems occurring in engineering materials. Much of this work has been driven because of the absence of analytical theory. These simulations have frequently shaped contemporary thinking and have provided valuable bench-marks for the testing of analytical theories, many of which I have developed too (see below).

I am acknowledged as the first to use Monte Carlo methods for simulating tracer correlation functions, impurity diffusion, ionic conductivity, interdiffusion, diffusion in the presence of traps, solvent/solute diffusion enhancement, the vacancy-wind effect (and its visualization), isotope effects, segregation, dislocation pipe diffusion, grain boundary/interphase diffusion and diffusion-limited evaporation. I was also the first to develop Monte Carlo-based methods for calculating incoherent phase equilibria and chemical potentials in solids.

I also initiated and developed hybrid simulation strategies wherein Monte Carlo methods are combined in different ways with molecular dynamics or lattice relaxation methods. This has greatly extended the possibilities of computer simulation. Recently, I have initiated and developed a multi-scale modelling method (Lattice Monte Carlo). This unusually powerful method enables complex macroscopic diffusion problems to be mapped onto a very fine grained grid that is then explored by virtual entities representing spatially and temporally different diffusivities. This method shows far greater flexibility in diffusion applications than non-linear finite element methods. Applications have been to grain boundary diffusion and especially to thermal transport where the exploring entities are virtual heat particles that can capture changes in density, specific heat and thermal conductivity. Examples include transient heat into moving boundary 'phase-change' energy storage sinks and heat conduction in actual cellular metals by making use of their CT images. The method has also been successfully extended to coupled mass and thermal diffusion (Soret and Dufour effects).

Self-assembly by diffusion in nano-level materials is especially significant because of the very small diffusion distances and the dominating role of the surface energy. Much of diffusion theory developed for bulk materials is no longer directly relevant at this scale. I have a high profile in this area having developing new strategies using Monte Carlo, molecular dynamics and ab initio methods with much of the interest on the formation and stability of hollow nanostructures and interdiffusion and reactions in core-shell bi-metallic structures including high speed combustion synthesis.

I have also developed a considerable body of analytical theory in many areas of diffusion kinetics. Some highlights of this work are the first derivations of the exact Nernst-Einstein and Nernst-Planck Equations, the description of correlation and vacancy-wind effects in intermetallics, the use of a 'sum-rules' relating phenomenological transport coefficients which greatly simplifies complex diffusion problems involving segregation and interdiffusion, and the development of robust inverse procedures to extract fundamental information directly from the extensive experimental chemical diffusion data available.

Qualifications

• Doctor of Engineering, University of Newcastle
• Doctor of Science, Flinders University, 1982
• Doctor of Philosophy, Flinders University, 1974
• Bachelor of Science, Flinders University, 1970

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Research

Research keywords

• Materials Science
• Mechanical Engineering Computations
• Metallurgy

Research expertise

I work in the area of computational and theoretical materials science with strong interests and achievements in all aspects of mass and thermal transport in advanced engineering materials.

Collaboration

My research interests are in computational materials science with a specialty on all aspects of mass and thermal transport as associated phenomena in engineering materials. My interests cover mass diffusion at the nanoscale right through to thermal diffusion in macro cellular metals.

I study the following atomic transport processes: tracer diffusion, interdiffusion, impurity and solute diffusion, grain boundary diffusion, dislocation pipe diffusion, ionic conductivity and segregation in many material groups including fast ion conductors, engineering ceramics (including nuclear fuels), multicomponent alloys, intermetallics, nano-materials and heterogeneous materials. I am the first to perform computer simulations for many atomic transport processes.

I have developed a large number of external collaborations. Active ones at present (2012) include Prof. Andreas Oechsner (Technical University of Malaysia), Prof. Janusz Nowotny (University of Western Sydney), Prof. Alan Allnatt (University of Western Ontario), Prof. Yongho Sohn (University of Central Florida), Dr Nagraj Kulkarni (Oak Ridge National Laboratory), Prof. Helmut mehrer (University of Muenster).

Languages

• English

Fields of Research

Code	Description	Percentage
091300	Mechanical Engineering	40
030700	Theoretical And Computational Chemistry	40
020499	Condensed Matter Physics Not Elsewhere Classified	20

Centres and Groups

Centre

• PRC - Priority Research Centre for Geotechnical and Materials Modelling

Memberships

Body relevant to professional practice.

• Fellow - Engineers Australia

Committee/Associations (relevant to research).

• Editor - Atomic Transport Activity of the ASM

Conference Chair

• Third International Conference on Diffusion in Solids and Liquids, Algarve, Portugal
• Fourth International Conference on Diffusion in Solids and Liquids, Barcelona, Spain
• Fifth International Conference on Diffusion in Solids and Liquids, Rome, Italy
• Sixth International Conference on Diffusion in Solids and Liquids, Paris, France
• Seventh International Conference on Diffusion in Solids and Liquids, Algarve, Portugal
• Eighth International Conference on Diffusion in Solids and Liquids, Istanbul, Turkey

Editorial Board.

• Member - Journal of Nano Research
• Member - Archives of Metallurgy and Materials
• Member - Computation
• Member - International Journal of Biomaterials Research and Engineering
• Member - International Journal of Nanotechnology and Molecular Computation
• Editor - Solid State Phenomena
• Editor - Diffusion Fundamentals
• Member - Transport and Diffusion in Matter

Appointments

Fellow Technion Society of Australia (Australia)	01/01/2011 - 01/12/2011
Fellow AINSE (Australia)	01/05/1973 - 01/05/1975

Awards

Distinction.

2011	Frank-Theeman Award The Technion (Israel) Award for outstanding research visitor to the Technion, Haifa, Israel.
2009	Citations SCI-Thomson Scientific (United States) My published research has been cited 2,372 times as given in the SCI-Thomson Scientific data base (1982-2009). There are also a further 354 known citations in book chapters and textbooks and a further 158 known citations given in papers published in the 1970s and 1980s.
1984	Founder and Editor-in-Chief of the international journal: Materials Science Forum Trans Tech Publications (Zurich) (Switzerland) In 1984 I was invited to be the Editor-in-Chief of Materials Science Forum. I have built this journal up to become the largest repository of papers in materials science (11,000 pages per year and a total of 716 volumes published as at 2012).
1982	Editor of the international journal: Solid State Phenomena Trans Tech Publications (Switzerland) In 1982 I was invited to be the Editor of the journal: Diffusion and Defect Data. This journal eventually split into two parts: Defect and Diffusion Forum and Solid State Phenomena. These are now two leading specialty journals in the area of diffusion and defects in solids. Roughly 2,000 pages per year are published in each.

Honours.

2005	Excellence in Engineering Education Award Engineers Australia (Newcastle) (Australia) The Excellence in Engineering Education Award was determined by undergraduate student vote.

Recognition.

2011	Defect and Diffusion Forum TTP (Switzerland) In 2011 I was invited to take the lifetime prestigious position of Honorary Editor of the journal: Defect and Diffusion Forum.

Research Award.

2008	LeClaire-Manning Award Diffusion in Solids and Liquids Board (United States) Outstanding contributions to the theory of mass transport
2007	Einstein-Smoluchowski Award Diffusion In Materials International Panel (Germany) For outstanding and sustained contributions to the theory of mass transport in solids.
1991	Doctor of Engineering University of Newcastle (Australia) This second prestigious higher doctorate degree was awarded for the extent and impact of my contributions to the theory of atomic transport in solids and the enhancement of the understanding of transport in advanced engineering materials.
1982	Doctor of Science Flinders University (Australia) This prestigious higher doctorate degree was awarded for the impact and extent of my published contributions to the area of computer simulation of diffusion in solids. I was the youngest person ever to have received this degree in Australia.

Invitations

60 plenary and keynote lectures at major international conferences Not applicable (33 plenary/keynote addresses)

1979

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Administrative

Administrative expertise

I have served on a number of university level committees (Research Higher Degrees, Research Management, Scholarships/Prizes, Promotions) as well as serving as the Assistant Dean (Engineering) of Research and Research Higher degrees for six years. I have also served two years as the Head of the Discipline of Mechanical Engineering.

I have also served on 20 international conference advisory boards and have organized nine international conferences/symposia. For over twenty years I have been the Editor of two international journals.

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Teaching

Teaching keywords

• Materials Science
• Mechanical Engineering Computations
• Metallurgy

Teaching expertise

My teaching experience lies principally in materials science and engineering. I have taught courses in elementary and advanced materials science/engineering as well as materials selection for mechanical engineering design and occupational health and safety issues associated with materials.