Abstract
At the beginning of the 21st century, electronic-structure theory has matured to a degree that allows for accurate phase prediction and computational characterization of various kinds of materials; in particular, elemental metals adopting whatever allotropic structure, various intermetallic compounds, and other complex metal-rich phases. [...]
Highlights
Introduction and ScopeAt the beginning of the 21st century, electronic-structure theory has matured to a degree that allows for accurate phase prediction and computational characterization of various kinds of materials; in particular, elemental metals adopting whatever allotropic structure, various intermetallic compounds, and other complex metal-rich phases
As a timely object, high-strength high-manganese steels are at the very core of modern metal engineering, so Sevsek and Bleck [1] demonstrate an ab initio-based modelling of high-manganese steels depending on first-principles calculations of short-range ordering energies, a question of paramount importance for the Collaborative Research Centre 761 (“Steel ab initio”) funded by the German Research Foundation (DFG)
Weikamp et al [5] present a selection of scale-transfer approaches from the electronic to the continuum regime for topics relevant to hydrogen embrittlement
Summary
Introduction and ScopeAt the beginning of the 21st century, electronic-structure theory has matured to a degree that allows for accurate phase prediction and computational characterization of various kinds of materials; in particular, elemental metals adopting whatever allotropic structure, various intermetallic compounds, and other complex metal-rich phases. As a timely object, high-strength high-manganese steels are at the very core of modern metal engineering, so Sevsek and Bleck [1] demonstrate an ab initio-based modelling of high-manganese steels depending on first-principles calculations of short-range ordering energies, a question of paramount importance for the Collaborative Research Centre 761 (“Steel ab initio”) funded by the German Research Foundation (DFG). Does the experiment prove the presence of such ordering upon recrystallization, theory provides evidence for cluster formation and its evolution, which translates into a stress-strain curve.
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