Related papers: Atomistic studies of transformation pathways and e…
We propose a structural path for the icosahedra <-> fcc transition in clusters and demonstrate the transition in Pb_13 by ab initio molecular-dynamics simulation. The proposed path can be described by using only two variables. The energy…
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.…
The evolution of quadrupole and octupole shapes in Th isotopes is studied in the framework of nuclear Density Functional Theory. Constrained energy maps and observables calculated with microscopic collective Hamiltonians indicate the…
Constructing accurate, high dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing Kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, the…
A recently formulated description of homogeneous nucleation for Brownian particles in the over-damped limit based on fluctuating hydrodynamics is used to determine the nucleation pathway, characterized as the most likely path (MLP), for the…
Nuclear matter at large number of colors is necessarily in a solid phase. In particular holographic nuclear matter takes the form of a crystal of instantons of the flavor group. In this article we initiate the analysis of the…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…
An outstanding problem in the theory of nuclear fission is to understand the Hamiltonian dynamics at the scission point. In this work the fissioning nucleus is modeled in self-consistent mean-field theory as a set of Generator Coordinate…
We have constructed a general theory describing the topological quantum phase transitions in 3D systems with broken inversion symmetry. While the consideration of the system's codimension generally predicts the appearance of a stable…
Bulk electrochemical phase transitions (EPTs) are the cornerstone of most modern electro-chemical technologies, underlying many energy storage and electrocatalytic systems. Nonetheless, the fundamental mechanisms governing EPTs in…
We present a molecular simulation method to simultaneously find multiple transition pathways, and their associated free-energy profiles. The scheme extends path-metadynamics (PMD) [Phys. Rev. Lett. 109, 020601 (2012)] with multiple paths…
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…
Oxygen adsorption on delta-Pu (100) and (111) surfaces have been studied at both non-spin-polarized and spin-polarized levels using the generalized gradient approximation of density functional theory (GGA-DFT)with Perdew and Wang…
We study the structures of the unstable Be isotopes with the theoretical method of antisymmetrized molecular dynamics. It is found that various structures of the excited states appear in the low-energy region of neutron-rich Be nuclei.…
This paper presents a numerical study of ring structural transitions in strongly coupled dusty plasma confined in a ring-shaped (quartic) potential well with a central barrier, whose axis of symmetry is parallel to the gravitational…
We conduct molecular dynamics simulations of 887 and 1389-atom decahedral platinum nanoparticles using an embedded atom potential. By constructing microcanonical caloric curves, we identify structural transitions from decahedral to fcc in…
We study the effect of changes in the parameters of a two-dimensional potential energy surface on the phase space structures relevant for chemical reaction dynamics. The changes in the potential energy are representative of chemical…
Electronic correlations associated with incipient magnetism have long been recognized as an important factor in stabilizing the largest atomic volume $\delta$ phase of plutonium, yet their strength compared to those in the rare earths and…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…