材料科学
This study introduces a framework that employs Gaussian Processes (GPs) to develop high-fidelity equation of state (EOS) tables, essential for modeling material properties across varying temperatures and pressures. GPs offer a robust…
Ternary transition metal nitrides (TMNs) promise to significantly expand the material design space by opening new functionality and enhancing existing properties. However, most systems have only been investigated computationally and limited…
Dissipation in amorphous solids at low frequencies is commonly attributed to activated transitions of isolated two-level systems (TLS) that come in resonance with elastic or electric fields. Materials with low mechanical or dielectric loss…
Structural engineering opens a door to manipulating the structures and thus tuning the properties of two-dimensional materials. Here, we report a reversible structural transition in honeycomb CuSe monolayer on Cu(111) through scanning…
The growth, atomic structure, and electronic property of trilayer graphene (TLG) on Ru(0001) were studied by low temperature scanning tunneling microscopy and spectroscopy in combined with tight-binding approximation (TBA) calculations. TLG…
Thin films of Cu-W-O ternary compounds were fabricated via DC magnetron co-sputtering from Cu and W metallic targets under controlled oxygen partial pressures, followed by thermal annealing. Low-oxygen conditions favored the formation of a…
As silver nanowire (AgNW) networks reach increasing technological maturity, research efforts are progressively shifting toward their integration into functional devices. In this context, it is essential to assess how thin film coating…
High-temperature deformation in superalloys is governed by the cooperative glide-climb motion of dislocations. Superlattice stacking faults (SFs) in the gamma prime phase are predominantly interpreted as nucleating via conservative Shockley…
Photocatalytic nitrogen reduction under ambient conditions represents a promising pathway toward sustainable ammonia production. However, the fundamental mechanisms, particularly the role of photogenerated charge carriers and their…
Ultrafast optical excitation in charge-density wave (CDW) crystals can transiently suppress long-range order, driving the lattice toward higher symmetry on femtosecond timescales. Here, we formulate and implement a first-principles theory…
Photoexcited hot carriers in solids can drive processes, such as photocatalytic reactions on the surface, beyond those available in thermal equilibrium. Hot-electron-mediated reaction pathways are limited by the thermalization of the…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
The most favorable structure of the synthesized TiCoSb half-Heusler alloy is explored theoretically and experimentally, and the best structure for thermoelectric conversion is reported. Rietveld refinement of the X-ray diffraction data…
Parameterisation of coupled degradation mechanisms in lithium-ion batteries is a major challenge. Interactions between the mechanisms depend on usage conditions: C-rate, rest state-of-charge (SoC), depth-of-discharge (DoD) and temperature.…
Phase equilibria in the Al-Ti-Nb-Zr-Ta refractory complex concentrated alloy system were investigated using a high throughput experimental approach. A pseudo-ternary section of the quinary compositional space was prepared by a honeycomb…
Silver niobate is a conventional perovskite oxide compound, known to exhibit a rich polymorphism. Although often classified as antiferroelectric, its low-temperature structure remains unclear. Here, first-principles calculations reveal a…
The temperature dependence of the structural and magnetic properties of wolframite-type FeWO4 were studied in situ by high pressure neutron diffraction. Neutron diffraction measurements were performed at the XtremeD instrument at the…
Combining X-ray diffraction with density-functional theory and electron topology calculations we found that pressure substantially modifies the bonding in K2Zn(IO3)4.2H2O. We discovered that under compression there is a progressive change…
Zeolitic Imidazolate Frameworks (ZIFs) are a family of metal--organic frameworks that feature metal centers tetrahedrally linked to imidazole-based ligands and adopt zeolite-like topologies. ZIFs formed by Zinc cations and imidazolate…
We propose a metadynamics-based (MetaD-based) approach for constructing the free energy surface (FES) of vacancy dynamics in crystals. In this approach, the vacancy FES can be constructed without explicitly defining a unique vacancy…