材料科学
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…
Extracting 3D atomic coordinates from spectroscopic data is a longstanding inverse problem. We present an equivariant diffusion model that generates site-specific 3D structures directly from near-edge spectra (ELNES/XANES). Trained on Si-O…
Chromium thiophosphate is a long-known material: a layered semiconducting antiferromagnet. Its recently discovered gate-tunable metamagnetic phase transitions, the remarkable positive and oscillating magnetoresistance as a tunnel barrier,…
This work develops a unified framework for inferring, representing, and statistically characterizing an anisotropic strength surface directly from molecular dynamics data. Large-scale tensile loading simulations are used to generate failure…
Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…
The p-type transistor is an indispensable component of semiconductor technology, enabling complementary operation with n-channel transistors for computation, storage, and communication. Achieving both high robustness and high efficiency is…