相关论文: Hierarchical Short- and Medium-Range Order Structu…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
Germanium telluride (GeTe), a phase-change material, is known to exhibit four different structural phases: three at room temperature (one amorphous and two crystalline, $\alpha$ and $\gamma$) and one at high temperature (crystalline…
Recent progress on studies of the nanoscale mechanical responses in disordered systems has highlighted a strong degree of heterogeneity in the elastic moduli. In this contribution, using computer simulations, we study the elastic…
We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…
Amorphous solids exhibit intrinsic, local structural transitions, that give rise to the well known quantum-mechanical two-level systems at low temperatures. We explain the microscopic origin of the electric dipole moment of these two-level…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
Phase change materials (PCMs) are well-known for their reversible and rapid switching between crystalline and amorphous phases through thermal excitations mediated by strong electrical or laser pulses. This crystal-to-amorphous transition…
We present a Gaussian process machine learning model to predict the transformation temperature and lattice parameters of ZrO$_2$-based ceramics. Our overall goal is to search for a shape memory ceramic with a reversible transformation and…
We report a molecular dynamics simulation of selenium, described by a three-body interaction. The temperatures T_g and T_c and the structural properties are in agreement with experiment. The mean nearest neighbor coordination number is 2.1.…
In this work we used $\textit{ab-initio}$ random structure searching (AIRSS) to carry out a systematic search for crystalline Na-Ge materials at both 0 and 10 GPa. The high-throughput structural relaxations were accelerated using a…
The pressure-induced structural transition in fcc C$_{60}$ fullerene by shock compression and rapid quenching is investigated by a semi-empirical tight-binding molecular dynamics simulation, adopting a constant-pressure scheme and a method…
Searching for high-performance thermoelectric (TE) materials in the paradigm of narrow-bandgap semiconductors has lasted for nearly 70 years and is obviously hampered by a bottleneck of research now. Here we report on the discovery of a few…
Hybrid organic-inorganic nanomaterials can exhibit transitional behavior that deviates from models developed for all-organic or all-inorganic materials systems. Here, we reveal the complexity of exciton-phonon interactions in a recently…
Semiconductor-superconductor hybrid systems have outstanding potential for emerging high-performance nanoelectronics and quantum devices. However, critical to their successful application is the fabrication of high-quality and reproducible…
The size of micromagnetic structures, such as domain walls or vortices, is comparable to the exchange length of the ferromagnet. Both, the exchange length of the stray field $l_s$ and the magnetocrystalline exchange length $l_k$ are…
Strongly interacting electrons can exhibit novel collective phases, among which the electronic nematic phases are perhaps the most surprising as they spontaneously break rotational symmetry of the underlying crystal lattice. The electron…
The simulation of borosilicate glasses is challenging due to the composition and temperature dependent coordination state of boron atoms. Here, we present a newly developed machine learning optimized classical potential for molecular…
Nature inspired neuromorphic architectures are being explored as an alternative to imminent limitations of conventional complementary metal-oxide semiconductor (CMOS) architectures. Utilization of such architectures for practical…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…