Related papers: Atomistic studies of transformation pathways and e…
The minimum free-energy path (MFEP) is the most probable route of the nucleation process on the multidimensional free-energy surface. In this study, the phase-field equation is used as a mathematical tool to deduce the minimum free-energy…
Atomic structures of Al-Co-Cu decagonal quasicrystals (QCs) are investigated using empirical oscillating pair potentials (EOPP) in molecular dynamic (MD) simulations that we enhance by Monte Carlo (MC) swapping of chemical species and…
Semi-classical analysis is used to investigate synchronous quantum tunneling in a multidimensional potential energy surface (PES) characterized by four degenerate minima, serving as a foundational model for coupled vibrational modes. The…
When the density of a nuclear system is decreased, homogeneous states undergo the so-called Mott transition towards clusterised states, e.g. alpha clustering, both in nuclei and in nuclear matter. Here we investigate such a quantum phase…
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both materials, the experimentally reported orthorhombic $B19$…
The time evolution of many physical, chemical, and biological systems can be modelled by stochastic transitions between the minima of the potential energy surface describing the system of interest. We show that in cases where there are two…
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…
Pathways and structural dynamics of phase transformations impact performance of materials in energy and information storage technologies. Palladium hydride ($\mathrm{PdH}_x$) nanocrystals are an ideal model system for studying…
There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…
In this paper, we have studied the energy spectra and B(E2) transition probabilities of 124-130Ba isotopes in the shape phase transition region between the spherical and gamma unstable deformed shapes. We have used a transitional…
Plutonium's phase diagram is host to complex structures and interactions that make the description of its ground state properties elusive. Using all-electron density functional theory, we study the thermodynamic properties of $\alpha$-Pu.…
Due to structural incommensurability, the emergence of a quasicrystal from a crystalline phase represents a challenge to computational physics. Here the nucleation of quasicrystals is investigated by using an efficient computational method…
The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple…
A description of the martensitic transformations between the $\alpha$, $\beta$ and $\omega$ phases of titanium that includes nucleation and growth requires an accurate classical potential. Optimization of the parameters of a modified…
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…
$Background$: The $\alpha$-cluster model was successful for describing spectroscopic properties of light nuclei near the shell closures. Evidences of the $\alpha$-cluster structure in $^{94}$Mo were shown, motivating the search for the same…
The collective structure of atomic nuclei intermediate between spherical and quadrupole deformed structure presents challenges to theoretical understanding. However, models have recently been proposed in terms of potentials which are soft…
We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex $4f$ and $5f$ systems. We perform calculations of praseodymium…
Einstein-dilaton-$U(2)$ gauge field theory is considered in a spacetime characterised by $\alpha$ and $z$, which are the hyperscaling violation factor and the dynamical critical exponent respectively. We obtain the critical values of…
In this article, we review the analytical and numerical approaches for computing the phase space structures in two degrees-of-freedom Hamiltonian systems that arise in chemical reactions. In particular, these phase space structures are the…