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Theory for plasticity of face-centered cubic metals
Jo, Minho,Koo, Yang Mo,Lee, Byeong-Joo,Johansson, Bö,rje,Vitos, Levente,Kwon, Se Kyun National Academy of Sciences 2014 PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF Vol.111 No.18
<P>The activation of plastic deformation mechanisms determines the mechanical behavior of crystalline materials. However, the complexity of plastic deformation and the lack of a unified theory of plasticity have seriously limited the exploration of the full capacity of metals. Current efforts to design high-strength structural materials in terms of stacking fault energy have not significantly reduced the laborious trial and error works on basic deformation properties. To remedy this situation, here we put forward a comprehensive and transparent theory for plastic deformation of face-centered cubic metals. This is based on a microscopic analysis that, without ambiguity, reveals the various deformation phenomena and elucidates the physical fundaments of the currently used phenomenological correlations. We identify an easily accessible single parameter derived from the intrinsic energy barriers, which fully specifies the potential diversity of metals. Based entirely on this parameter, a simple deformation mode diagram is shown to delineate a series of convenient design criteria, which clarifies a wide area of material functionality by texture control.</P>
Hussain, Tanveer,Chakraborty, Sudip,Kang, T. W.,Johansson, Bö,rje,Ahuja, Rajeev WILEY‐VCH Verlag 2015 ChemPhysChem Vol.16 No.3
<P>The decoration of a BC3 monolayer with the polylithiated molecules CLi4 and OLi2 has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC3 substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H-2 molecules under the influence of electrostatic and van der Waals interactions. We observe a high H-2-storage capacity of 11.88 and 8.70 wt% for the BC3-CLi4 and BC3-OLi2 systems, respectively, making them promising candidates as efficient energy-storage systems.</P>
Ab initioprediction of the mechanical properties of alloys: The case of Ni/Mn-doped ferromagnetic Fe
Wang, Guisheng,Schö,necker, Stephan,Hertzman, Staffan,Hu, Qing-Miao,Johansson, Bö,rje,Kwon, Se Kyun,Vitos, Levente American Physical Society 2015 Physical review. B, Condensed matter and materials Vol.91 No.22