Quantitative behaviors of shock-induced dislocation nucleation are investigated by means of molecular dynamics simulations on fcc Lennard-Jones solids: a model argon. In perfect crystals, it is found that the Hugoniot elastic limit (HEL) is a linearly decreasing function of temperature: from near-zero to melting temperatures. In a defective crystal with a void, dislocations are found to nucleate on the void surface. Also, HEL drastically decreases to 15% of the perfect crystal when the void radius is 3.4 nanometers. The decrease of HEL becomes larger as the void radius increases, but HEL becomes insensitive to temperature.
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http://dx.doi.org/10.1103/PhysRevLett.93.085501 | DOI Listing |
Nat Commun
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, USA.
The kinetics of dislocation reactions, such as dislocation multiplication, controls the plastic deformation in crystals beyond their elastic limit, therefore critical mechanisms in a number of applications in materials science. We present a series of large-scale molecular dynamics simulations that shows that one such type of reactions, the nucleation of dislocation at free surfaces, exhibit unconventional kinetics, including unexpectedly large nucleation rates under compression, very strong entropic stabilization under tension, as well as strong non-Arrhenius behavior. These unusual kinetics are quantitatively rationalized using a variational transition state theory approach coupled with an efficient numerical scheme for the estimation of vibrational entropy changes.
View Article and Find Full Text PDFMater Res Lett
October 2024
Mechanics & Materials Lab, Department of Mechanical and Process Engineering, ETH Zürich, Zürich, Switzerland.
Twinning significantly affects the deformation behavior of hexagonal close-packed Mg, so a thorough understanding of twin nucleation and growth mechanisms is required for enhancing the properties of Mg-based materials. The commonly observed tension twins have been traditionally linked to 〈c + a〉 dislocation dissociation, which results in zonal dislocations with large Burgers vectors several times that of a single twinning dislocation and some residual dislocations. Contrarily, our molecular dynamics simulations reveal twin nucleation from pyramidal II stacking faults through atomic shuffling without shear displacements.
View Article and Find Full Text PDFProc Natl Acad Sci U S A
January 2025
Department of Physics and Astronomy, University of California, Irvine, CA 92697.
Understanding topological defects-controlled structural degradation of layered oxides-a key cathode material for high-performance lithium-ion batteries-plays a critical role in developing next-generation cathode materials. Here, by constructing a nanobattery in an electron microscope enabling atomic-scale monitoring of electrochemcial reactions, we captured the electrochemically driven atomistic dynamics and evolution of dislocations-a most important topological defect in material. We deciphered how dislocations nucleate, move, and annihilate within layered cathodes at the atomic scale.
View Article and Find Full Text PDFMaterials (Basel)
December 2024
Laboratory of Metals and Alloys Under Extreme Impacts, Ufa University of Science and Technology, 32 Zaki Validi str., Ufa 450076, Russia.
This study investigates the dislocation density in ceramics processed by severe plastic deformation at room and elevated temperatures via high-pressure torsion (HPT) for various numbers of turns and shear strains. Ceramics, characterized by ionic or covalent bonding, typically exhibit brittleness due to limited dislocation activity. However, HPT enables significant microstructural transformations in ceramics including dislocation nucleation and accumulation.
View Article and Find Full Text PDFNat Commun
December 2024
Department of Materials Science and Engineering, Cornell University, Ithaca, NY, USA.
Discontinuous solid-solid phase transformations play a pivotal role in determining the properties of rechargeable battery electrodes. By leveraging operando Bragg Coherent Diffractive Imaging (BCDI), we investigate the discontinuous phase transformation in LiNiMnO within an operational Li metal coin cell. Throughout Li-intercalation, we directly observe the nucleation and growth of the Li-rich phase within the initially charged Li-poor phase in a 500 nm particle.
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