Related papers: Atomistic studies of transformation pathways and e…
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 stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
Oscillations in the probability density of quantum transitions of the eigenstates of a chaotic Hamiltonian within classically narrow energy ranges have been shown to depend on closed compound orbits. These are formed by a pair of orbit…
Biomolecular conformational transitions are usually modeled as barrier crossings in a free energy landscape. The transition paths connect two local free energy minima and transition path times (TPT) are the actual durations of the crossing…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
In standard nucleation theory, the nucleation process is characterized by computing $\Delta\Omega(V)$, the reversible work required to form a cluster of volume $V$ of the stable phase inside the metastable mother phase. However, other…
The average current of an overdamped Brownian particle moving along the axis of a three-dimensional periodic tube is investigated in the presence of a symmetric potential and a temporally symmetric unbiased external force. Reduction of the…
Making use of the energetics and equations of state of defective uranium dioxide that calculated with first-principles method, we demonstrate a possibility of constraining the formation energy of point defects by measuring the transition…
The overall solid-to-solid phase transformation kinetics under non-isothermal conditions has been modeled by means of a differential equation method. The method requires provisions for expressions of the fraction of the transformed phase in…
The Stone theorem requires that in a physical Hilbert space ${\cal H}$ the time-evolution of a stable quantum system is unitary if and only if the corresponding Hamiltonian $H$ is self-adjoint. Sometimes, a simpler picture of the evolution…
One account of two-dimensional (2D) structural transformations in 2D ferroelectrics predicts an evolution from a structure with Pnm2$_1$ symmetry into a structure with square P4/nmm symmetry and is consistent with experimental evidence,…
Quantum phase transitions between competing equilibrium shapes of nuclei with an odd number of nucleons are explored using a microscopic framework of nuclear energy density functionals and a particle-boson core coupling model. The boson…
A finite (periodic) FPU chain is chosen as a convenient point for investigating the energy exchange phenomenon in nonlinear oscillatory systems. As we have recently shown, this phenomenon may occur as a consequence of the resonant…
Self-consistent Skyrme Hartree-Fock plus BCS calculations are performed to generate potential energy curves (PEC) in various chains of Pd, Xe, Ba, Nd, Sm, Gd, and Dy isotopes. The evolution of shapes with the number of nucleons is studied…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
In this work, the ground-state properties of the platinum isotopic chain, 160-238Pt, are studied within the covariant density functional theory. The calculations are carried out for a large number of even-even Pt isotopes by using the…
The critical point nuclei in Sm isotopes, which marks the first order phase transition between spherical U(5) and axially deformed shapes SU(3), have been investigated in the microscopic quadrupole constrained relativistic mean field (RMF)…
The surprising manifestation of collectivity in small collision systems, such as nucleon-nucleon and nucleon-nucleus collisions, is perhaps even more striking when discussed at higher momenta. In larger systems, high-$p_T$ elliptic…
Machine learning interatomic potentials (MLIAPs) have emerged as powerful tools for accelerating materials simulations with near-density functional theory (DFT) accuracy. However, despite significant advances, we identify a critical yet…
Quantum phase transitions (QPTs) in the spin-boson model with/without the rotating-wave approximation (RWA) are systematically investigated through variational calculations using a sub-Ohmic bath with high spectral density. Four cases…