Related papers: Topological Data Analysis of Ion Migration Mechani…
We have analyzed the atomic rearrangements underlying self-diffusion in amorphous Si during annealing using tight-binding molecular dynamics simulations. Two types of amorphous samples with different structural features were used to analyze…
To design fast memory devices, we need material combinations which can facilitate fast read and write operation. We present a heterostructure comprising a two-dimensional (2D) magnet and a 2D topological insulator (TI) as a viable option…
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair…
Interfaces play a crucial role in energy transport at the nanoscale. However, direct experimental observations of interfacial thermal conductance across molecular junctions have remained challenging due to the high spatiotemporal resolution…
We consider a linear array of trapped ions subjected to local parametric modulation of the trapping potential and continuous laser cooling. In our model, the phase of the parametric modulation varies linearly along the array, breaking…
Convection is a well-studied topic in fluid dynamics, yet it is less understood in the context of networks flows. Here, we incorporate techniques from topological data analysis (namely, persistent homology) to automate the detection and…
A wide range of networks, including small-world topology, can be modelled by the connectivity $\gamma$, and randomness $\omega$ of the links. Both learning and attractor abilities of a neural network can be measured by the mutual…
This work provides a theoretical exploration of the thermodynamic stability and magnetic behaviour of previously unknown ternary Li AgII F compounds. Convex-hull analysis shows that all predicted structures lie slightly above the LiF plus…
We analyse the correlated back and forth dynamics and dynamic heterogeneities, i.e. the presence of fast and slow ions, for a lithium metasilicate system via computer simulations. For this purpose we define, in analogy to previous work in…
The revealing properties of transition metal (T)-doped graphene systems are investigated with the use of the first-principles method. The detailed calculations cover the bond length, position and height of adatoms, binding energy,…
The transport on top of a periodic two-dimensional hexagonal magnetic pattern of (i) a single macroscopic steel sphere, (ii) a doublet of wax/magnetite composite spheres, and (iii) an immiscible mixture of ferrofluid droplets with a…
Despite the great advancement of experimental tools and theoretical models, a quantitative characterization of the microscopic structures of ion aggregates and its associated water hydrogen-bonding networks still remains a challenging…
We introduce an interpretable deep learning framework that predicts the cohesive energy of transition-metal alloys (TMAs) by embedding cohesion theory within graph neural networks (GNNs). Beyond accurate prediction of cohesive energy, a key…
Using high-throughput automation of ab-initio impurity embedding simulations, we created a database of $3d$ and $4d$ transition metal defects embedded into the prototypical topological insulator (TI) Bi$_2$Te$_3$. We simulate both single…
Living systems exhibit complex yet organized behavior on multiple spatiotemporal scales. To investigate the nature of multiscale coordination in living systems, one needs a meaningful and systematic way to quantify the complex dynamics, a…
The translational motion of molecular ions can be effectively cooled sympathetically to translational temperatures below 100 mK in ion traps through Coulomb interactions with laser-cooled atomic ions. The ro-vibrational degrees of freedom,…
Recent experiments on amorphous materials have established the existence of surface states similar to those of crystalline three-dimensional topological insulators (TIs). Amorphous topological insulators are also independently of interest…
Computational topology has recently known an important development toward data analysis, giving birth to the field of topological data analysis. Topological persistence, or persistent homology, appears as a fundamental tool in this field.…
Capturing the dynamics of active particles, i.e., small self-propelled agents that both deform and are deformed by a fluid in which they move is a formidable problem as it requires coupling fine scale hydrodynamics with large scale…
This paper studies the coherent acceleration of ions interacting with two electrostatic waves in a uniform magnetic field B0. This is a generalization of an earlier analysis of waves propagating perpendicularly to B0 to include the effect…