Related papers: Unraveling the Atomic-Scale Pathways Driving Press…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
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…
The modern very large-scale integration systems based on silicon semiconductor are facing the unprecedented challenges especially when transistor feature size lowers further, due to the excruciating tunneling effect and thermal management.…
We propose an atomistic model for the pressure-induced isostructural phase transition of metal-doped silicon clathrates, Ba8Si46 and K8Si46, that has been observed at 14 GPa and 23 GPa, respectively. The model explains successfully 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…
Solid-solid phase transitions are ubiquitous in nature, but the kinetic pathway of anisotropic particle systems remains elusive, where the coupling between translational and rotational motions plays a critical role in various kinetic…
Pressure-induced phase transformation occurs during silicon (Si) wafering processes. \b{eta}-tin (Si-II) phase is formed at high pressures, followed by the transformation to Si-XII, Si-III or/and amorphous Si ({\alpha}-Si) phases during the…
The experimental observation of elusive post-diamond carbon phases at extreme pressures remains a major challenge in high-pressure science. Using metadynamics with coordination-number-based collective variables and SNAP machine-learned…
Studying the crystallization process of silicon is a challenging task since empirical potentials are not able to reproduce well the properties of both semiconducting solid and metallic liquid. On the other hand, nucleation is a rare event…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
We present an ab-initio study of the phase transition cd->beta-tin in Si and Ge under hydrostatic and non-hydrostatic pressure. For this purpose we have developed a new method to calculate the influence of non-hydrostatic pressure…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
Modern semiconductor applications demand precise laser processing at the nanometer scale, requiring a detailed understanding of phase transitions and structural modifications. Accurate control over laser-induced processes in semiconductors…
High-pressure torsion (HPT) can facilitate phase transformations in titanium dioxide (TiO2) and stabilize its high-pressure columbite phase, as an active photocatalyst, by shear straining under high pressure. This study aims to understand…
Nanoindentation-induced phase transformation in silicon has been studied. A series of nanoindentations were made with the sharp diamond Berkovich tip. During nanoindentations, maximum load ranged from 2000 $\mu$N to 5000 $\mu$N, with a 1000…
Concurrent molecular dynamics simulations and ab initio calculations show that densification of silica under pressure follows a ubiquitous two-stage mechanism. First, anions form a close-packed sub-lattice, governed by the strong repulsion…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and…