相关论文: Machine Learned Interatomic Potential for Dispersi…
Zinc alloys have emerged as promising candidates for biodegradable materials due to their remarkable biocompatibility and favorable mechanical characteristics. The incorporation of alloying elements plays an essential role in advancing the…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
A machine-learned interatomic potential for Ge-rich Ge$_x$Te alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials. The results are of interest for the operation of embedded…
Case studies of $1T$-TiSe$_2$ and YBa$_2$Cu$_3$O$_{7-\delta}$ have demonstrated that x-ray diffraction (XRD) studies can be used to trace even subtle structural phase transitions which are inherently connected with the onset of…
Light-matter interactions are of fundamental scientific and technological interest. Ultrafast electron microscopy and diffraction with combined femtosecond-nanometer resolution elucidate the laser-induced dynamics in structurally…
Metastable wurtzite crystal phases of semiconductors comprise enormous potential for high-performance electro-optical devices, owed to their extended tunable direct band gap range. However, synthesizing these materials in good quality and…
WEST (Tungsten Environment in Steady-State Tokamak) will be operating by the end of 2016 as a test bed for the ITER divertor components in long pulse operation. In this context, radiative cooling of highly ionized impurities like tungsten…
In strained mechanical resonators, the concurrence of tensile stress and geometric nonlinearity dramatically reduces dissipation. This phenomenon, dissipation dilution, is employed in mirror suspensions of gravitational wave interferometers…
In nuclear fusion reactors, tungsten will be exposed to high neutron loads at high temper atures (>900 C). The evolution and degradation of the mechanical properties under these conditions is uncertain and therefore constitutes a major…
Atomistic simulations of the experimental W L$_3$-edge extended X-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. The MD-EXAFS…
Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
Magnetic materials for specific applications require an accurate control and complete comprehension of their magnetic properties. In particular, nanoparticles embedded in a polycrystalline matrix emerge as good candidates for applications…
Hydrogen isotopes are retained in materials for fusion power applications, changing both hydrogen embrittlement and tritium inventory as the microstructure undergoes irradiation damage. But modelling of highly damaged materials - exposed to…
Nanocrystalline Cu-3 at.% Zr powders with ~20 nm average grain size were created with mechanical alloying and their thermal stability was studied from 550-950 {\deg}C. Annealing drove Zr segregation to the grain boundaries, which led to the…
High-energy tens (10s) to hundreds (100s) petawatt (PW) lasers are key tools for exploring frontier fundamental researches such as strong-field quantum electrodynamics (QED), and the generation of positron-electron pair from vacuum.…
Mg$_3$Sb$_2$ is a promising thermoelectric material that consists of nontoxic and earth-abundant elements. We investigate metallic-atom diffusion in Mg$_3$Sb$_2$ by calculating the defect formation energy and the diffusion energy barrier…
Tungsten surface enrichment of EUROFER steel by 250 eV deuterium sputtering is in-situ measured using low energy He$^{+}$ ion scattering spectroscopy. The samples are irradiated at various temperatures between 300 K and 800 K with a…
The terahertz (THz) properties of ZrN thin films grown with CMOS-techniques on industry-standard 300 mm silicon wafers are investigated in order to explore their superconducting behavior. The films have thicknesses ranging from 18 to 48 nm,…
We cast the relation between the chemical composition of a solid-state material and its superconducting critical temperature (Tc) as a statistical learning problem with reduced complexity. Training of query-aware similarity-based ridge…