Related papers: Atomistic studies of transformation pathways and e…
Alpha($^{4}$He)-cluster models have often been used to describe light nuclei. Towards the application to multi-cluster systems involving heavy clusters, we study the relative wave functions of the $\alpha+^{16}$O and $\alpha+^{40}$Ca…
The zirconium isotopes with $A=$ 92$-$110 have one of the most complicated evolution of structure in the nuclear chart. In order to understand the structural evolution of these isotopes, we carry a detailed calculation in a definite…
In all theoretical treatments of electron transport through single molecules between two metal electrodes, a clear distinction has to be made between a coherent transport regime with a strong coupling throughout the junction and a Coulomb…
Using a small amount of radioactive 111Cd atoms implanted in cerium lattice to probe the hyperfine electric quadrupole interaction, we have detected a quadrupole electron charge density component in alpha-Ce, which is absent in gamma-Ce.…
Beta decay and electron capture on isotopes of chromium are advocated to play a key role in the stellar evolution process. In this paper we endeavor to study charge-changing transitions for 24 isotopes of chromium ($^{42-65}$Cr). These…
The in-depth understanding of hydrogen permeation through plutonium-oxide overlayers is the prerequisite to evaluate the complex hydriding induction period of Pu. In this work, the incorporation, diffusion and dissolution of hydrogen in…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…
Many algorithms for finding reaction pathways require an initial estimate of the minimum energy path (MEP). Most estimation methods use a variational approach and thus must be seeded from an even simpler path, such as one generated by…
Spontaneous fission in americium and plutonium isotopes was investigated using high-resolution gamma spectrometry. This process was investigated through analysis of a certified PuO2 sample spectrum obtained from the IAEA database of…
We propose a new direct mechanism for the pressure driven alpha to omega martensitic transformation in pure titanium. A systematic algorithm enumerates all possible mechanisms whose energy barriers are evaluated. A new, homogeneous…
The minimum energy path (MEP) is the most probable transition path that connects two equilibrium states of a potential energy landscape. It has been widely used to study transition mechanisms as well as transition rates in the fields of…
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…
The unique isomeric transition at 7.8 eV in $~^{229}\mathrm{Th}$ has a magnetic dipole ($M1$) and an electric quadrupole ($E2$) multipole mixing. So far, the $E2$ component has been widely disregarded. Here, we investigate the nuclear…
We conducted ab initio molecular dynamics simulations of the delta phase of the hydrous mineral AlOOH at ambient temperature and high pressure. Nuclear quantum effects were included through a Langevin dynamics in a bath of quantum harmonic…
The high-pressure behavior of monoclinic VO$_2$ is revisited by a combination of Raman spectroscopy and X-ray diffraction on a single crystal under hydrostatic conditions at room temperature. A soft mode is observed up to P$_c$ = 13.9(1)…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
In this paper we suggest a novel explanation for the alpha-delta transition in plutonium based on an analogy between the evolution of the actinide ground state as a function of spin orbit coupling and the behaviour of thin film…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
We apply the minimum energy paths (MEPs) approach to study the helix unwinding transition in chiral nematic liquid crystals. A mechanism of the transition is determined by a MEP passing through a first order saddle point on the free energy…
Cold and isospin-symmetric nuclear matter at sub-saturation densities is known to form the so-called pasta structures, which, in turn, are known to undergo peculiar phase transitions. Here we investigate if such pastas and their phase…