Phase Diagrams by Nested Sampling

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The project will use atomistic modelling for evaluation of material characteristics relevant for additive manufacturing technology. Nested sampling will be used to evaluate the partition function and hence thermodynamic functions and the equilibrium phase diagram of a material. This information is essential for modelling of melting, crystallization and phase transformations. Multicomponent alloys will be investigated using EAM and MEAM potentials. This works falls under EPSRC research areas "Materials engineering - metals and alloys" and "Manufacturing technologies".