材料科学
Dense ultrafine-grained (UFG) refractory MoW, MoWNb, and MoWNbTa alloys were fabricated by combining high-energy ball milling (HEBM) and spark plasma sintering (SPS), achieving ~92-96% relative densities and ~70-180 nm grain sizes. The…
The layered transition metal trihalide $\alpha$-RuCl$_3$ has been studied extensively in recent years as a promising candidate for a proximate Kitaev quantum spin liquid state. In high quality samples, a complete structural transition from…
Machine-learned potential-driven molecular dynamics (MLMD) simulations are of great value in guiding the design and optimization of memory devices. Amorphous indium-tin-oxide (ITO) is widely used as transparent conducting oxide for…
Foundation models (FMs) have recently shown remarkable in-context learning (ICL) capabilities across diverse scientific domains. In this work, we introduce a unified in-context learning foundation model (ICL-FM) framework for materials…
Understanding how light interstitials migrate in chemically complex alloys is essential for predicting defect dynamics and long-term stability. Here, we introduce a spectral sampling framework to quantify boron diffusion activation energies…
Understanding lattice dynamics and structural transitions in vacancy-ordered double perovskites is crucial for developing lead-free optoelectronic materials, yet the role of dopants in modulatingthese properties remains poorly understood.…
Motivated by the notion that a preponderance of Coulomb interactions might lead to hydrodynamics, we carry out an ab initio calculation of the charge carrier transport properties of the electron-hole plasma of doped graphene. We include…
Molecular dynamics (MD) simulations were performed to investigate the influence of mechanical strain on irradiation-induced defect and dislocation evolution in nickel single crystals subjected to cumulative overlapping 5 keV collision…
Understanding and manipulating nanoscale energy transport and conversion processes are essential for diverse applications, ranging from thermoelectrics and energy harvesting to thermal management of microelectronics. While it has long been…
A machine learning-accelerated high-throughput (HTP) workflow for the discovery of magnetic materials is presented. As a test case, we screened quaternary and all-$d$ Heusler compounds for stable compounds with large magnetocrystalline…
High entropy metal nitrides are an important material class in a variety of applications, and the role of nitrogen vacancies is of great importance for understanding their stability and mechanical properties. We study six different high…
The anisotropy of perovskite nanoplatelets (PeNPLs) opens up many opportunities in optoelectronics, including enabling the emission of linearly polarized light. But the limited stability of PeNPLs is a pressing challenge, especially for…
Chromium tri-halides Cr$X_3$ ($X$ = Cl, Br, and I) have recently become a focal point of research due to their intriguing low-temperature,layer-dependent magnetism that can be manipulated by an electric field. This makes them essential…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
We utilize ultrafast photoexcitation to drive coherent lattice oscillations in the layered ferrimagnetic crystal Mn3Si2Te6, which significantly stiffen below the magnetic ordering temperature. We suggest that this is due to an…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
Two-dimensional (2D) metallic systems with intrinsically low lattice thermal conductivity are rare, yet they are of great interest for next-generation energy and electronic technologies. Here, we present a comprehensive first-principles…
Improving hydrogen storage density is essential for reducing the extreme conditions required in applications such as nuclear fusion. However, the recognition of metallic hydrogen as the "Holy Grail" of high-pressure science highlights the…
Accurate crystal structure prediction (CSP) at finite temperatures with quantum anharmonic effects remains challenging but very prominent in systems with lightweight atoms such as superconducting hydrides. In this work, we integrate…
For decades, ``geometry" in band theory has largely meant Berry phase and Berry curvature-quantities that reshape semiclassical dynamics and underpin modern topological matter. Yet the full geometric content of a Bloch band is richer and…