Related papers: Mechanism of the fcc-hcp Phase Transformation in S…
The solid diffusive phase transformation involving the nucleation and growth of one nucleus is universal and frequently employed but has not yet been fully understood at the atomic level. Here, our first-principles calculations reveal a…
The energy differences between the face-centered cubic (FCC) and hexagonal closed packed (HCP) structures of the argon (Ar) crystal are studied using the first-principles electronic-structure approach at the level of random phase…
Molecular dynamics simulations are performed to investigate the structural phase transition in body-centered cubic (bcc) single crystal iron under high strain rate loading. We study the nucleation and growth of the hexagonal-close-packed…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
The traditional picture of solid-solid phase transformations assumes an ordered parent phase transforms into an ordered daughter phase via a single unique pathway. Zirconium and its prototypical phase transition from hexagonal close-packed…
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous compositions. These mixed-phase nuclei can display…
Monte Carlo or Molecular Dynamics calculations of surfaces of Lennard-Jones systems often indicate, apart from a gradual disordering of the surface called surface melting, the presence of a phase transition at the surface, but cannot…
Solid-state transformation is often accompanied by mechanical expansion/compression, due to their volume change and structural evolution at interfaces at the atomic scale. However, these two types of dynamics are usually difficult to…
The quantum phase transition in an atom-molecule conversion system with atomic hopping between different hyperfine states is studied. In mean field approximation, we give the phase diagram whose phase boundary only depends on the atomic…
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
An electron diffraction study of nucleation and growth of the hcp phase in large pure Ar and mixed Ar-Kr clusters formed by supersonic jet expansion is carried out. The threshold cluster size corresponding to the appearance of an hcp phase…
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…
We study the different phases and the phase transitions in a system of $Y$-shaped particles, examples of which include Immunoglobulin-G and trinaphthylene molecules, on a triangular lattice interacting exclusively through excluded volume…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
The structure of crystalline interfaces plays an important role in solid-state reactions. The Al2O3/MgAl2O4/MgO system provides an ideal model system for investigating the mechanisms underlying the migration of interfaces during interface…
The mechanism of the {\alpha}-{\epsilon} transition in iron is reconsidered. A path in the Burgers description of the bcc/hcp transition different from those previously considered is proposed. It relies on the assumption that shear and…