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mohsenzaeem's picture

Investigating phase formations in cast AlFeCoNiCu high entropy alloys by combination of computational modeling and experiments

Selection and thermal stability of phases are important in design of high entropy alloys (HEA). In this study, phase formations in cast AlFeCoNiCu HEA were investigated. Ab-initio molecular dynamics (AIMD) simulations were used to determine crystal structures of phases at different temperatures in equiatomic composition of AlFeCoNiCu. The AIMD results showed a possible coexistence of a face-centered cubic (fcc) phase and a bodycentered cubic (bcc) phase at the room temperature and indicated stabilization of a single fcc phase above 1070 K at the equiatomic composition of AlFeCoNiCu.

Dibakar Datta's picture

Employment Opportunity :: Computational Modeling of Energy Materials

Dear All,

Prof. Nikhil Koratker , Editor of CARBON, is a world-renowned researcher in the field of energy research. Please visit his homepage for detail. 

Review Article: Atomistic Aspects of Fracture

Any fracture process ultimately involves the rupture of atomic bonds. Processes at the atomic scale therefore critically influence the toughness and overall fracture behavior of materials. Atomistic simulation methods including large-scale molecular dynamics simulations with classical potentials, density functional theory calculations and advanced concurrent multiscale methods have led to new insights e.g.

yann.charles's picture

PostDoctoral Position - Itodys, Univ. Paris Diderot, France

no longer available.


A postdoctoral position in france is openened on DFT calculations to get the influence of hydrogen on grains boudaries failure in Al polycristals. This work is a between LSPM and ITODYS labs.

Please find the position attached.


Contact:'s picture

PhD and PDF positions at Oregon State University

We have a number of open positions in our research group that are available immediately. Summary of the positions are provided below; however, for more information about our research group, please visit

Dibakar Datta's picture

Postdoctoral Research Associate at Shenoy Research Group at University of Pennsylvania

 A postdoctoral position with primary focus on first principles modeling is available immediately at Shenoy Research Group at UPenn. We are looking for a strongly motivated candidate to work on modeling the performance characteristics
of nanomaterials for energy storage. The ideal candidate will have a background
materials science/computational physics/quantum chemistry with expertise in density functional theory

N. Sukumar's picture

Linear scaling solution of the all-electron Coulomb problem in solids

In this manuscript (available at, we present a systematically improvable, linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. In an infinite crystal, the electrostatic (Coulomb) potential is a sum of nuclear and electronic contributions, and each of these terms diverges and the sum is only conditionally convergent due to the long-range 1/r nature of the Coulomb interaction.

N. Sukumar's picture

Journal Club Theme of February 2009: Finite Element Methods in Quantum Mechanics

Choose a channel featured in the header of iMechanica: 

Welcome to the February 2009 issue. In this issue, we will discuss the use of finite elements (FEs) in quantum mechanics, with specific focus on the quantum-mechanical problem that arises in crystalline solids. We will consider the electronic structure theory based on the Kohn-Sham equations of density functional theory (KS-DFT): in real-space, Schrödinger and Poisson equations are solved in a parallelepiped unit cell with Bloch-periodic and periodic boundary conditions, respectively.

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