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Publications

  • Author(s): Murray S. Daw and Michael Chandross Compositionally complex alloys, also known as high entropy or multiple principle component alloys, can exhibit greatly improved mechanical properties. Researchers often ascribe this to sluggish diffusion that is thought to result from having multiple constituents. Here, the authors present a systematic investigation of diffusion in multielement alloys with molecular dynamics simulations. Only a small...
  • Author(s): Louk Rademaker and Marco Gibertini We study free, capped, and encapsulated bilayer jacutingaite $({\mathrm{Pt}}_{2}{\mathrm{HgSe}}_{3})$ from first principles. While the freestanding bilayer is a large-gap trivial insulator, we find that the encapsulated structure has a small trivial gap due to the competition between sublattice symm... [Phys. Rev. Materials 5, 044201] Published Fri Apr 09, 2021
  • Author(s): Qiuping Yang, Jianyan Lin, Fei Li, Jing Zhang, Eva Zurek, and Guochun Yang The oxygenic motifs (e.g., ${\mathrm{O}}^{2–}$, ${{\mathrm{O}}_{2}}^{2\text{–}}$ ${{\mathrm{O}}_{2}}^{2\text{–}}$, and ${{\mathrm{O}}_{2}}^{\text{–}}$) that are present in compounds have a substantial effect on their electronic structure and behavior. Herein, first-principles swarm-intelligence crys... [Phys. Rev. Materials 5, 044802] Published Fri Apr 09...
  • Author(s): Nataliya Lopanitsyna, Chiheb Ben Mahmoud, and Michele Ceriotti Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are usually hindered by the need to strike a balance between th... [Phys. Rev. Materials 5, 043802] Published Thu Apr 08, 2021
  • Author(s): Donghan Shin, Gang Wang, Mengjiao Han, Zeyu Lin, Andrew O'Hara, Feiyu Chen, Junhao Lin, and Sokrates T. Pantelides A unique dense network of multi-member-ring round hole defects is formed in monolayer WSe2 from the evolution of multivacancies by suitable control of a scanning focused electron beam, whereas the same process leads predominantly to chalcogen-vacancy line defect array in other trigonal-prismatic transition metal dichalcogenide...
  • Author(s): Thomas J. Peterson, Mahendra DC, Yihong Fan, Junyang Chen, Delin Zhang, Hongshi Li, Przemyslaw Swatek, Javier Garcia-Barriocanal, and Jian-Ping Wang We investigated temperature dependent current driven spin-orbit torques in magnetron sputtered ${\mathrm{Ru}}_{2}{\mathrm{Sn}}_{3}$ (4 and 10 nm)/${\mathrm{Co}}_{20}{\mathrm{Fe}}_{60}{\mathrm{B}}_{20}$ (5 nm) layered structures with in-plane magnetic anisotropy. The room temperature dampinglike...
  • Author(s): Marco Bertani, Maria Cristina Menziani, and Alfonso Pedone In this paper, the self-consistent PMMCS force fields (FFs) [Pedone et al., J. Phys. Chem. B 110, 11780 (2006) ] widely used for the simulation of a large variety of silicates, aluminosilicate and phosphate crystals, and multicomponent oxide glasses have been revised and improved by the inclusion of ... [Phys. Rev. Materials 5, 045602...