Related papers: Atomistic studies of transformation pathways and e…
Thermodynamical properties of the nuclear matter at sub-saturation densities were investigated using a simple van der Waals-like equation of state with an additional term representing the symmetry energy. First-order isospin-asymmetric…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
The Fermi-Pasta-Ulam $\alpha$-model of harmonic oscillators with cubic anharmonic interactions is studied from a statistical mechanical point of view. Systems of N= 32 to 128 oscillators appear to be large enough to suggest statistical…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
We perform a systematic study of the $\alpha$-particle excitation from its ground state $0_1^+$ to the $0_2^+$ resonance. The so-called monopole transition form factor is investigated via an electron scattering experiment in a broad…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
We consider a model of two (fully) compact polymer chains, coupled through an attractive interaction. These compact chains are represented by Hamiltonian paths (HP), and the coupling favors the existence of common bonds between the chains.…
$\Lambda$-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nuclei}$ induces small energetic changes in the (degenerate)…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
We discuss recent research on the phase transitions in cerium under pressure, including new experiments on the gamma-alpha transition, which indicate that it is a hidden structural phase transition.
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…
Generalised charge pumps are topological obstructions to trivialising loops in the space of symmetric gapped Hamiltonians. We show that given mild conditions on such pumps, the associated loop has high-symmetry points which must be in…
Highly-excited single-particle states in nuclei are coupled with the excitations of a more complex character, first of all with collective phonon-like modes of the core. In the framework of the quasiparticle-phonon model we consider the…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
We investigate the dynamical pathways of a geometric phase transition in a two-dimensional active lattice gas undergoing motility-induced phase separation. The transition is between metastable morphologies of the liquid cluster: a…
Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…