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10 papers · 2 filters
Discovering Inorganic Electrides from an Automated Computational Screening
Qiang Zhu, Timofey Frolov, Kamal Choudhary
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for…
Computational Design of Flexible Electrides with Non-trivial Band Topology
Sheng-cai Zhu, Lei Wang, Jing-yu Qu +4
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we…
Optical properties of high pressure liquid hydrogen across molecular dissociation
Giovanni Rillo, Miguel A. Morales, David M. Ceperley +1
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental…
Pronounced grain boundary network evolution in nanocrystalline Cu subjected to large cyclic strains
David B. Bober, Thomas LaGrange, Mukul Kumar +1
The grain boundary network of nanocrystalline Cu foils was modified by the systematic application of cyclic loadings and elevated temperatures having a range of magnitudes. Most br…
Anomalous Diffusion along Metal/Ceramic Interfaces
Aakash Kumar, Hagit Barda, Leonid Klinger +4
Hole formation in a polycrystalline Ni film on an -AlO substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/-AlO…
Free energy of grain boundary phases: Atomistic calculations for 5(310)[001] grain boundary in Cu
Rodrigo Freitas, Robert E. Rudd, Mark Asta +1
Atomistic simulations are employed to demonstrate the existence of a well-defined thermodynamic phase transformation between grain boundary (GB) phases with different atomic struct…