相关论文: Molecular dynamics study of diffusionless phase tr…
Single crystals of the relaxor PZN-xPT display an enormously strong piezoelectric character. Recent x-ray scattering studies have revealed novel electric-field induced phase transitions in PZN-8%PT. As-grown crystals exhibit a rhombohedral…
For two-dimensional many-particle systems first-order, second-order, single step continuous, as well as two-step continuous (KTHNY-like) melting transitions have been found in previous studies. Recent computer simulations, using particle…
We find that crystalline states of repulsive active Brownian particles at high activity melt into a hexatic state but this transition is not driven by an unbinding of bound dislocation pairs as suggested by the…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
A hybrid percolation transition (HPT) exhibits both discontinuity of the order parameter and critical behavior at the transition point. Such dynamic transitions can occur in two ways: by cluster pruning with suppression of loop formation of…
In this paper, we use the cell dynamics method to study the dynamics of phase transformation when three phases exist. The system we study is a two-dimensional system. The system is able to achieve three phases coexistence, which for…
Molecular dynamics computer simulations are used to investigate thedynamics of a binary mixture of charged (Yukawa) particles with a size-ratio of 1:5. We find that the system undergoes a phase transition where the large particles…
High-performance fusion plasmas, requiring high pressure $\beta$, are not well-understood in stellarator-type experiments. Here, the effect of $\beta$ on ion-temperature-gradient-driven (ITG) turbulence is studied in Wendelstein 7-X (W7-X),…
Small molecules are often found to exhibit extraordinarily diverse biological activities. Metformin is one of them. It is widely used as anti-diabetic drug for type-two diabetes. In addition to that, metformin hydrochloride shows…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
Molecular dynamics simulations are increasingly being used to investigate the structural evolution of polymers during mechanical deformation, but relatively few studies focus on the influence of boundary conditions on this evolution, in…
We study the one-dimensional two-orbital Hubbard model with general local interactions including a pair-hopping term. The model might be realized in one-dimensional transition-metal nanowires. Phase diagrams at T=0 are obtained by numerical…
The dynamic and static critical behavior of five binary Lennard-Jones liquid mixtures, close to their continuous demixing points (belonging to the so-called model H' dynamic universality class), are studied computationally by combining…
The two neutrino double beta $(\beta ^{-}\beta ^{-})_{2\nu}$ decay of $ ^{94,96}$Zr, $^{98,100}$Mo, $^{104}$Ru, $^{110}$Pd, $^{128,130}$Te and $^{150}$Nd nuclei for the $0^{+}\to 0^{+}$ transition is studied in the PHFB model in conjunction…
We report a detailed experimental and theoretical study on the effect of hydrostatic pressure on the structural and magnetic aspects of the layered honeycomb antiferromagent $\alpha$-RuCl$_{3}$. Magnetic susceptibility measurements…
We investigate the addition of stiffness to the lattice model of hydrogen-bonded polymers in two and three dimensions. We find that, in contrast to polymers that interact via a homogeneous short-range interaction, the collapse transition is…
Aiming to settle the controversial observations for halogen-bridged binuclear transition-metal (MMX) complexes, finite-temperature Hartree-Fock calculations are performed for a relevant two-band Peierls-Hubbard model. Thermal, as well as…
We show that two-dimensional systems of deformable particles undergo a continuous liquid-hexatic transition upon compression or cooling, but no hexatic-solid transition-even at zero temperature and high density. Numerical simulations reveal…
Conventional molecular dynamics simulation has been used to determine melting temperature of highly compressed classical molecular hydrogen in a wide range of pressures and temperatures using non-empirical atom-atom potentials…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…