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By Mei Li, Carelyn Campbell, Katsuyo Thornton, Elizabeth A. Holm, Peter Gumbsch

This publication represents a set of papers offered on the 2d global Congress on built-in Computational fabrics Engineering (ICME), a uniqueness convention prepared by means of The Minerals, Metals & fabrics Society (TMS), and held in 2013.

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Standard state enthalpy of formation, A///°, for the gas phase Al ion clusters neutralized with Cl" counter-ions and varying hydration shells in kj/mol. 6 The fully hydrated Al cluster neutralized by water is the most stable form. To evaluate the impact of water-coordination shells around this species, the enthalpy of stabilization, b-Hstabilization, was computed as the difference between the A/// 0 of the cluster and the AfH° of the cluster without the outer-most water-coordination layer plus the sum of the water molecules A/#° that were used to form the outer-most shell.

Conclusions The high manganese steels show an excellent balance of strength and ductility due to continuous adaptive grain refinement during straining. The full exploitation of these properties request for a basic understanding of the physical phenomena involved. New numerical tools are applied and in some cases needed to be developed to predict the properties and parameters but also for improved understanding of involved mechanisms. Especially ab initio techniques help to elucidate the specific effects of these high alloy systems with the occurrence of short range ordering and deformation twinning.

In steels, usually a random distribution of C atoms in the octahedral voids of the lattice is assumed. In HMnS, the question arises whether short-range atomic ordering might exist that contributes to a void selection according to the number of Fe and Mn atoms that forms the specific octahedral void. Ten different octahedral voids from pure Fe to pure Mn neighbour situation have been considered in one super cell of 16 Fe and 16 Mn atoms, thus representing an alloy with 50% Mn, Figure 4 [10]. By ab initio modelling the whole structure of the super cell has been calculated including one C atom that is positioned within different voids.

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