Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for the nontrivial form of the Kohn-Sham potential in between the two fragments for the dissociation of a single bond. We show that the numerical calculations for a one-dimensional two-electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e., independent of the details of the two fragments.We acknowledge funding by the Spanish MEC (Grant No. FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (Grant No. IT-319-07), and the European Community through e-I3 ETSF project (Grant Agreement No. 211956).Peer reviewe

First-principles calculations on the stabilization of iron carbides (Fe3C, Fe5C2 and ?-Fe2C) in steels

First-principles Density Functional Theory (DFT) based calculations are used to quantitatively study the effect of alloying elements on the stability of iron carbides (Fe3C, Fe5C2 and ?-Fe2C) that form in steels.Materials Science & EngineeringMechanical, Maritime and Materials Engineerin

Diffusion of carbon in bcc Fe in the presence of Si

The interaction of interstitial carbon with substitutional silicon and the effect of this interaction on the diffusion of carbon within body-centered-cubic iron, are computed using electronic density-functional theory. Both the activation energy for diffusion and the diffusion prefactor are predicted. Good agreement is found for those cases where a comparison with experimental data is possible.Microelectronics & Computer EngineeringElectrical Engineering, Mathematics and Computer Scienc

Computational diagnostics with gene expression profiles

Gene expression profiling using micro-arrays is a modern approach for molecular diagnostics. In clinical micro-array studies, researchers aim to predict disease type, survival, or treatment response using gene expression profiles. In this process, they encounter a series of obstacles and pitfalls. This chapter reviews fundamental issues from machine learning and recommends a procedure for the computational aspects of a clinical micro-array study

First-Principles Calculations on Stabilization of Iron Carbides (Fe3C, Fe5C2, and n-Fe2C) in Steels by Common Alloying Elements

Materials Innovation InstituteMechanical, Maritime and Materials Engineerin