Materials Science
Plastic deformation is widely regarded as an intrinsically dissipative phenomenon and its theoretical description is largely phenomenological. We argue instead that plasticity possesses a non-dissipative, symmetry determined backbone:…
Rechargeable battery electrodes have highly complex microstructures, consisting of nonuniform electrode particles, tortuous electrolyte channels, and irregular particle-electrolyte interfaces. Moreover, the electrochemical processes involve…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…
Supported nanoparticle catalysts are widely used in the chemical industry. Computational modeling of supported nanoparticles based on density functional theory (DFT) often involves structural searches of stable local minimum energy…
Solid-state batteries require lithium-ion conductors that combine high ionic conductivity with stability under harsh electrochemical and chemical conditions. Here, we investigate the chemical factors governing the stability of NASICON-type…
Conventional metals, insulators, and semimetals are constrained by fundamental limitations in terms of their thermoelectric performance. Topological materials offer certain features that allow them to circumvent these constraints, and…
Multi-principal element alloys (MPEAs), also known as high-entropy alloys, have garnered significant interest across many applications due to their exceptional properties. Equilibrium vacancy concentrations in MPEAs influence diffusion and…
Antiferroelectricity (AFE) is a fundamental concept in physics and materials science. Conventional AFEs have the picture of alternating local electric dipoles defined in real space. Here, we discover a new class of AFEs, termed type-II…
We reveal a fundamental geometric structure of momentum space arising from the nonadiabatic evolution of Bloch electrons. By extending semiclassical wave packet theory to incorporate nonadiabatic effects, we introduce a momentum-space…
Obtaining accurate transition state (TS) energies is a bottleneck in computational screening of complex materials and reaction networks due to the high cost of TS search methods and first-principles methods such as density functional theory…
Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advances in neural network potentials (NNPs) have reduced the…
The most common species in liquid water, next to neutral H$_2$O molecules, are the H$_3$O$^+$ and OH$^-$ ions. In a dynamic picture, their exact concentrations depend on the time scale at which these are probed. Here, using a…
Nanocluster impact on a free-standing graphene is performed by the molecular dynamics simulation, and the dynamical motion of the free-standing graphene is investigated. The graphene is bended by the incident nanocluster, and a transverse…
Polymers are attractive in applications like flexible electronics and thermal interface materials due to their mechanical compliance and processability. However, conventional polymers have low thermal conductivity (TC), limiting their heat…
Future quantum computing architectures require electro-optic materials that maintain a strong, stable performance at cryogenic temperatures. In conventional electro-optic materials, large electro-optic coefficients are often confined to…
Nanoalloys (or alloy nanoparticles) are an important class of materials that are promising for their functional properties. However, designing synthesis protocols to control their structure and chemical ordering is rather challenging. Part…
Materials that intrinsically possess both magnetism and topological states represent a key frontier of quantum materials research. Recently, Mn2(Bi/Sb)2Te5 has emerged as a promising candidate for hosting topological surface states coupled…
Materials identification and structural understanding from powder X-ray diffraction (PXRD) data is a long-standing challenge in materials science, fundamental to discovering and characterizing novel materials. A prerequisite for full…