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Materials Research Institute

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Materials Modelling

Our simulation capability includes numerical, Monte-Carlo and molecular-dynamics methods, enabling new applications within cross-College collaborations. MRI staff are members of the Thomas Young Centre, an interdisciplinary community of London research groups working to address challenges of society and industry through materials modelling and the theory and simulation of materials.

Key Publications

Goodwin AL, Calleja M, Conterio MJ, Dove MT, Evans JS, Keen DA, Peters L and Tucker MG (2008). Colossal positive and negative thermal expansion in the framework material Ag3[Co(CN)6]. Science  vol. 319, (5864) 794-797.10.1126/science.1151442

Bolmatov D, Brazhkin VV and Trachenko K (2013). Thermodynamic behavior of supercritical matter. Nature Communications 4, 2331 (2013)  10.1038/ncomms3331

Barbieri E and Petrinic N (2013). Three-dimensional crack propagation with distance-based discontinuous kernels in meshfree methods. Springer Berlin Heidelberg  Computational Mechanics  vol. n/a, 1-18.10.1007/s00466-013-0910-3


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