相关论文: Molecular dynamics study of diffusionless phase tr…
Coarse-grained, metallic materials undergo microstructure refinement during tribological loading. This in turn results in changing tribological properties, so understanding deformation under tribological load is mandatory when designing…
Phase separation and transitions among different molecular states are ubiquitous in living cells. Such transitions can be governed by local equilibrium thermodynamics or by active processes controlled by biological fuel. It remains largely…
By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
A four-state model is proposed for description of the sequence of phase transitions in ferroelectric crystals of DMAGaS and DMAAlS type. The ordering processes in the subsystems of DMA groups are considered as a main reason of such…
Within the mode-coupling theory for idealized glass transitions, we study the evolution of structural relaxation in binary mixtures of hard spheres with size ratios $\delta$ of the two components varying between 0.5 and 1.0. We find two…
The phase diagram of the monoaxial chiral helimagnet as a function of temperature (T ) and magnetic field with components perpendicular (H x ) and parallel (H z ) to the chiral axis is theoretically studied via the variational mean field…
Various phenomena (phase transformations, chemical reactions, and friction) under high pressures in diamond anvil cell are strongly affected by fields of all components of stress and plastic strain tensors. However, they could not be…
In this paper we study metastability in large volumes at low temperatures. We consider both Ising spins subject to Glauber spin-flip dynamics and lattice gas particles subject to Kawasaki hopping dynamics. Let $\b$ denote the inverse…
The two neutrino and neutrinoless double beta decay of $^{94,96}$Zr, $^{98,100}$Mo, $^{104}$Ru, $^{110}$Pd, $^{128,130}$Te and $^{150}$Nd isotopes for the $0^{+}\to 0^{+}$ transition is studied within the PHFB framework along with an…
Single molecule magnets distinguish themselves in the field of quantum magnetism through the ability to combine fundamental research with promising applications, the evolution of quantum spintronics in the last decade exemplifying the…
We present fully atomistic Molecular Dynamics simulation results on a main-chain polymer, 1,4-Polybutadiene, in the merging region of the $\alpha$- and $beta$-relaxations. A real space analysis reveals the occurrence of localized motions…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
We present a combined x-ray diffraction and infrared spectroscopy study on the phase behavior and molecular dynamics of n-hexadecanol in its bulk state and confined in an array of aligned nanochannels of 8 nm diameter in mesoporous silicon.…
Transmission of hydrogen detonation wave (DW) in an inert particle curtain is simulated using the Eulerian-Lagrangian approach with gas-particle two-way coupling. A detailed chemical mechanism is used for hydrogen detonative combustion and…
The Hida model, defined on honeycomb lattice, is a spin-1/2 Heisenberg model of aniferromagnetic hexagons (with nearest-neighbor interaction, $J_A>0$) coupled via ferromagnetic bonds (with exchange interaction, $J_F <0$). It applies to the…
We report on the crystal structure and electronic properties of the heavy fermion superconductor UTe2 at high pressure up to 11 GPa, as investigated by X-ray diffraction and electrical resistivity experiments. The X-ray diffraction…
In this work, we investigate thermodynamic properties of the one-dimensional (1D) spin-crossover molecular chain being a subject of a constant external pressure. Effective compressible degenerate Ising model is used as a theoretical…
Convection is one of the most important mixing processes in stellar interiors. Hydrodynamic mass entrainment can bring fresh fuel from neighboring stable layers into a convection zone, modifying the structure and evolution of the star.…