相关论文: An atomic perspective on the serpentine-chlorite s…
Mineralization of carbon dioxide is often seen as an attractive alternative to classical Carbon Capture and Storage (CCS) technologies, allowing the sequestration of \ce{CO2} as a solid mineral with no risk of aquifer contamination or…
We discuss how structural disorder and amorphization affects solid-state diffusion, and consider zirconolite as a currently important case study. By performing extensive molecular dynamics simulations, we disentangle the effects of…
The succession of suggested mechanisms of solid-state phase transitions - Second-order, Lambda, Martensitic, Displacive, Topological, Order-Disorder, Soft-mode, Incommensurate, Scaling and Quantum - are analyzed and explained why they…
The skyrmion crystal is a periodic array of a swirling topological spin texture. Since it is regarded as an interference pattern by multiple helical spin density waves, the texture changes with the relative phases among the constituent…
One of the important characteristics of solid-state phase transformations in steels is the choreography of atoms as they traverse the frontier between the parent and the product phases. Some transformations involve a chaotic motion of atoms…
It is demonstrated by analyzing real examples that phase transitions in layered crystals occur like all other solid-state phase transitions by nucleation and crystal growth, but have a specific morphology. There the nucleation is epitaxial,…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…
Based on classical concept, solidification of alloys is a direct transition from liquid phase to solid phase, by which dendrites and dendritic segregation are produced. Through in-situ and real time morphology observation and XRD test…
Topotactic transition is a structural phase change in a matrix crystal lattice mediated by the ordered loss/gain and rearrangement of atoms, leading to unusual coordination environments and metal atoms with rare valent states. As early as…
Metal oxides such as VO$_2$ undergo structural transitions to low-symmetry phases characterized by intricate crystalline order, accompanied by rich electronic behavior. We derive a minimal ionic Hamiltonian based on symmetry and local…
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…
Characteristic shock effects in silica serve as a key indicator of historical impacts at geological sites. Despite this geological significance, atomistic details of structural transformations under high pressure and shock compression…
Crystals form regular and robust structures that under extreme conditions can melt and recrystallize into different arrangements in a process that is called crystal metamorphism. While crystals exist due to the breaking of a continuous…
Subduction zones transport water into Earth's deep interior through slab subduction. Serpentine minerals, the primary hydration product of ultramafic peridotite, are abundant in most subduction zones. Characterization of their…
Solid materials are commonly classified as crystalline or amorphous based on the presence or absence of long-range order.Metal-organic frameworks (MOFs), like other solids,also display markedly different properties and functions in these…
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…
Carbon exhibits both a layered ground state structure that produces two-dimensional (2D) nanosheets and a non-layered diamond structure created under high pressure conditions. Motivated by this metastability relationship, we revisit the…
We examine the fluid phase behaviour of the binary mixture of hard superellipses using the scaled particle theory The superellipse is a general two dimensional convex object which can be tuned between circular and rectangular shapes…
Nucleation of a solid in solid is initiated by the appearance of distinct dynamical heterogeneities, consisting of `active' particles whose trajectories show an abrupt transition from ballistic to diffusive, coincident with the…
Oxygen exchange at oxide/liquid and oxide/gas interfaces is important in technology and environmental studies, as it is closely linked to both catalytic activity and material degradation. The atomic-scale details are mostly unknown,…