相关论文: Atomic motion in solids with dimpled potentials

We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…

Traditional classifications of crystalline phases focus on nuclear degrees of freedom. Through examination of both electronic and nuclear structure, we introduce the concept of an electronic plastic crystal. Such a material is classified by…

Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide $P,T$-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition…

Singularities in macroscopic systems at discontinuous phase transitions are replaced in finite systems by sharp but continuous changes. Both the energy differences between metastable and stable phases and the energy barriers separating…

A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…

Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…

The effective motion equation that describes the different monomer alternation along the heteropolymer chain is proposed. On its basis the supersymmetry field scheme that allows to obtain the equations for the structure factor and Green…

Shape-memory alloys exhibit a solid-to-solid phase transition that involves a temperature-driven rearrangement of their crystal structure and is responsible for their remarkable properties and numerous technological applications. Here, we…

Differentiating structural evolution from structural development or formation opens many avenues of research. The study particularly advances the chemical and physical sciences, material science, energy science, and chemical engineering. By…

We studied the dynamic effects of an electromagnetic(EM) wave with circular polarization on a two-level damped atom. The results demonstrate interesting ac Stark split of energy levels of damped atom. The split levels have different…

We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…

When particles move through a crystal or optical lattice, their motion can sometimes become frozen by strong external forces -- yet collective motion may still emerge through subtle many-body effects. In this work, we explore such…

Amorphous solids exhibit intrinsic, local structural transitions, that give rise to the well known quantum-mechanical two-level systems at low temperatures. We explain the microscopic origin of the electric dipole moment of these two-level…

Understanding the phase stability of elemental lithium (Li) is crucial for optimizing its performance in lithium-metal battery anodes, yet this seemingly simple metal exhibits complex polymorphism that requires proper accounting for quantum…

In crystals, molecules thermally vibrate around the periodic lattice sites. Vibrational motions are well understood in terms of phonons, which carry heat and control heat transport. The situation is notably different in disordered solids,…

We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…

Amorphous metallic foams are prospective materials due to unique combination of their mechanical and energy-absorption properties. In the present work, atomistic dynamics simulations are performed under isobaric conditions with the pressure…

We consider a charged particle moving in a static electromagnetic field described by the vector potential $\vec A(\vec x)$ and the electrostatic potential $V(\vec x)$. We study the conditions on the structure of the integrals of motion of…

We study the realization of lattice models, where cold atoms and molecules move as extra particles in a dipolar crystal of trapped polar molecules. The crystal is a self-assembled floating mesoscopic lattice structure with quantum dynamics…

The cosmological remnants of a first-order phase transition generally depend on the perturbations that the walls of expanding bubbles originate in the plasma. Several of the formation mechanisms occur when bubbles collide and lose their…