相关论文: Post-stishovite transition in hydrous aluminous Si…
The prototypical $\alpha\to\omega$ phase transition in zirconium is an ideal test-bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is…
The physical mechanisms behind the reduction of the bulk modulus of a high-pressure cubic TiO2 phase are confirmed by first-principles calculations. An unusual and abrupt change occurs in the dependence of energy on pressure at 43 GPa,…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
The Earth's mantle transition zone (MTZ) is widely recognized as a major water reservoir, exerting significant influence on the planet's water budget and deep cycling processes. Here, we employ crystal structure prediction and…
The mechanisms of dislocation/precipitate interactions were analyzed in an Al-Cu alloy containing a homogeneous dispersion of $\theta'$ precipitates by means of discrete dislocation dynamics simulations. The simulations were carried out…
Octahedral tilting is key to the structure and functionality of perovskites. Here we show how these distortions manifest in the related Prussian blue analogues (PBAs): cyanide versions of double perovskites with formula…
Adsorption in nanoporous materials is one strategy that can be used to store hydrogen at conditions of temperature and pressure that are economically viable. Adsorption capacity of nanoporous materials depends on surface area which can be…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
We studied the effect of hydrostatic pressure (P) on the structural phase transitions and superconductivity in the ternary and pseudo-ternary iron arsenides CaFe2As2, BaFe2As2, and (Ba0.55K0.45)Fe2As2, by means of measurements of electrical…
Hybrid or metal organic framework (MOF) perovskites of general composition, ABX$_3$, are known to show interesting properties which can lead to variety of technological applications. Our first principles study shows they are also potential…
The current paper mainly addresses the effect of the hydrogen partial pressure on the microstructure and transformation of the Ag$_2$O film. The transformation process and mechanism were also analyzed in detail. Increasing the hydrogen…
(Al,Cr)2O3 coatings with Al/(Al+Cr) = 0.5 or Al = 70 at.%, doped with 0, 5 or 10 at.% Si, were deposited on hard metal and Si(100) substrates to elucidate the influence of Si on the resulting coatings. The chemical analysis of the coatings…
Silicon telluride (Si2Te3) is a two-dimensional semiconductor with unique structural properties due to the size contrast between Si and Te atoms. A recent experiment shows that the material turns metallic under hydrostatic pressure, while…
In their recent work Dias and Silvera (Science 2017) claim to have observed the Wigner-Huntington transition of hydrogen to a metallic state (MH) at a pressure of 495 GPa at low temperatures. The evidence for this transition is based on a…
Under in-plane uniaxial stress, the largest Fermi surface sheet of the correlated metal Sr$_2$RuO$_4$ undergoes a Lifshitz transition from an electron-like to an open geometry. We investigate the effects of this transition on transport…
Laminar drag reduction is a critical technology for enhancing the endurance and station-keeping capabilities of airship platforms. However, existing transport-based transition models fail to account for the premature transition induced by…
Layered two-dimensional dichalcogenides are potential candidates for post-silicon electronics. Here, we report insightfully experimental and theoretical studies on the fundamental Coulomb screening and scattering effects in these correlated…
Amorphous silica ($a-SiO_2$) is a widely used inorganic material. Interestingly, the relationship between the local atomic structures of $a-SiO_2$ and their effects on ductility and fracture is seldom explored. Here, we combine large-scale…