相关论文: Atomistic mechanisms governing structural stabilit…
Zinc antimony stands out among thermoelectrics because of its very low lattice thermal conductivity, close to the amorphous limit. Understanding the physical reason behind such an unusual crystal property is of fundamental interest for the…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
Dynamic and structural heterogeneities play an important role in glass transition phenomena and in the formation of amorphous structures. Since structure and dynamics are mutually related, it is expected that there exists some relation…
Efficiency of thermoelectric materials is characterized by the figure of merit Z. Z has been believed to be a peculiar material constant. However, the accurate measurements in the present work reveal that Z has large size dependence and a…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We report a combined theoretical and experimental search for thermoelectric materials based on semiconducting zinc antimony. Influence of three new doping elements (sodium, potassium and boron) on the electronic properties is investigated…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…
Structural and magnetic properties of the CoMn$_{0.88}$Cu$_{0.12}$Ge compound have been investigated using X-ray diffraction (XRD) and differential scanning calorimetry (DSC) accompanied with investigation of magnetic properties under…
We investigate the mechanisms involved in the thermomigration of interstitial hydrogen in metals. Using irreversible thermodynamics, we develop a comprehensive mechanistic model to capture the controlling effects. Crucially, through…
Thermomigration is the driving force for hydrogen transport due to a temperature gradient. It can compete with hydrogen transport induced by stress gradients. While stress-driven hydrogen migration is well established, thermomigration…
A 2D temperature-dependent effective potential is calculated for the interacting longitudinal and transverse $L-$phonons of $\beta$ zirconium in the frozen-phonon model. The effective potentials obtained for different temperatures are used…
The mixed ionic-electronic conductor $\beta$-Zn$_4$Sb$_3$ is a cheap and high performing thermoelectric material, but under operating conditions with a temperature gradient and a running current, the material decomposes as Zn readily…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
The crystallographic and magnetic properties of the cleavable 4d3 transition metal compound a-MoCl3 are reported, with a focus on the behavior above room temperature. Crystals were grown by chemical vapor transport and characterized using…
We have performed optical microscopy, micro-photoelectron spectroscopy, and micro-Raman scattering measurements on Y$_{0.63}$Ca$_{0.37}$TiO$_3$ single crystals in order to clarify the interplay between the microstructure and the temperature…
In this study, by means of classical molecular dynamics simulations, we investigated the thermal transport properties of hexagonal single-layer, zinc-blend and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the…
Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and…
As various property studies continue to emerge on high entropy and entropy-stabilized ceramics, we seek further understanding of property changes across the phase boundary between \enquote{high-entropy} and \enquote{entropy-stabilized}. The…
A single crystal of lead-zirconate-titanate (PZT), composition Pb(Zr0.80Ti0.20)O3, was studied by polarized-Raman scattering as a function of temperature. Raman spectra reveal that the local structure deviates from the average structure in…