Materials Science
Griffith thermodynamic energy balance is employed to analyze cleavage phenomenon from atomic level. Results show that the cleavage toughness, the strain energy release rate, and the surface energy can be defined by the bond strength (the…
Single-walled carbon nanotubes (SWCNTs) are promising for nanoscale electronics and photonics, but practical deployment requires chirality control. Most catalytic chemical vapor deposition (CCVD) growth of SWCNTs proceeds on liquid metal…
Using a combination of band representation analysis, inelastic neutron scattering (INS), magneto-Raman spectroscopy measurements, and linear spin wave theory, we establish that the non-coplanar antiferromagnet MnTe$_2$ is a tunable Weyl…
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the grains…
A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocation interactions are studied by describing GBs as…
This work demonstrates high-throughput screening of flexible magnetic materials for efficient transverse thermoelectric conversion based on the anomalous Nernst effect (ANE). The approach integrates automated annealing and contactless…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Ice Ih, the most stable phase of water at ambient pressure, is a stacking of the honeycomb network of water molecules H2O. What if one layer of ice is exfoliated and confined to a two-dimensional (2D) sheet? Martyite Zn3(V2O7)(OH)2 2H2O, a…
This study investigated the formation and relaxation dynamics of nuclear spin polarization in three Al$_x$Ga$_{1-x}$As bulk samples with different aluminum concentrations $x$ of 0.00, 0.05, and 0.15. The time-resolved Kerr rotation…
Recrystallization is a phenomenon in which a plastically deformed polycrystalline microstructure with a high dislocation density transforms into another that has low dislocation density. This evolution is driven by the stored energy in…
Understanding mechanisms of ion transport in bulk materials is central to designing next-generation ion conductors for energy storage devices, yet studies employing all-atom molecular dynamics (MD) have largely been limited to reporting…
Twinning is a primary deformation mechanism in Mg alloys. This study focuses on tension twins during uniaxial compression of Mg-Y alloys, with three key aspects: the orientation specificity of twin grains, the relative evolution of CRSS…
Cerium hydride has a variety of interesting properties, including a known lattice contraction and densification with increasing hydrogen content. However, precise stoichiometric control is not experimentally straightforward and {\it ab…
In principle, machine learning (ML) can be used to obtain any electronic property of a many-body system from its electron density within density functional theory. However, some physical quantities are highly sensitive to small variations…
Bismuth oxide (Bi$_2$O$_3$) is a polymorphic material of considerable technological interest, with applications spanning from heterogeneous catalysis to next-generation nanoelectronics. Despite its relevance, systematic investigations of…
Channeling radiation in oriented crystals arises from transitions between quantized transverse bound states in the MeV regime and is strongly affected by thermal diffuse scattering through population transfer and decoherence. A…
Using molecular dynamics simulations of an incommensurate Au(111)/graphite interface, we investigate the conditions under which structural lubricity produces load-independent friction. We show that strict load independence occurs only in…
Understanding why and how crystalline solids melt remains a central problem in condensed-matter physics. Dislocation loops are fundamental topological excitations that control the thermodynamic stability of crystals, yet their role in…
The melting of metallic nanoparticles is governed by surface pre-melting, a phenomenon traditionally modeled as the isotropic growth of a uniform liquid shell. Challenging this classical view, we report facet-dependent surface pre-melting…
When strain-rate sensitivity (SRS) is negative in metallic glasses, the material becomes weaker as the deformation rate increases, leading to accelerated plastic deformation and, eventually, catastrophic fracture. In this study, we…