DFT

Recent advances in microprojectile impact tests have opened a new route to explore the behaviors of nanomaterials under extreme dynamic conditions. For example, impact tests have revealed that the specific penetration energies of ultrathin polymer films are remarkably high compared to the energies of conventional protective materials. The current experimental techniques are, however, unable to elucidate some of the complex atomistic mechanisms associated with the penetration process, which can only be realized through atomistic simulations.

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Location: The Department of Mechanical and Industrial Engineering (http://mie.njit.edu) at the New Jersey Institute of Technology (http://www.njit.edu). 

The School of Engineering and Applied Science at the University of Pennsylvania invites applications for two full-time Postdoctoral Researcher positions in the laboratories of Prof. D.S. Srolovitz (https://www.seas.upenn.edu/directory/profile.php?ID=180) and Prof. Robert W. Carpick (http://carpick.seas.upenn.edu).

https://doi.org/10.1038/s41467-019-08813-x We report a transfer approach using paraffin as a support layer, whose thermal properties, low chemical reactivity and non-covalent affinity to graphene enable transfer of wrinkle-reduced and clean large-area graphene.

https://doi.org/10.1088/1402-4896/aab4e2 In the 50 years that succeeded Richard Feynman’s exposition of the idea that there is "plenty of room at the bottom" for manipulating individual atoms for the synthesis and manufacturing processing of materials, the materials-by-design paradigm is being developed gradually through synergistic integration of experimental material synthesis and characterization with predictive computational modeling and optimization.

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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.

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. 

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. on the role of bond trapping, dynamic effects, crack-microstructure interactions and chemical aspects on the fracture toughness and crack propagation patterns in metals and ceramics.