Related papers: Molecular Dynamics Study of a Thermal Expansion Co…
The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30--900 K) and external…
We describe a novel coarse-grained simulation method for modelling the dynamics of globular macromolecules, such as proteins. The macromolecule is treated as a continuum that is subject to thermal fluctuations. The model includes a…
It is well established that the product of the volume coefficient of thermal expansion and the bulk modulus is nearly constant at temperatures higher than the Debye temperature. Using this approximation allows predicting the values of the…
The recent discovery of topological insulator (TI) offers new opportunities for the development of thermoelectrics, because many TIs (like Bi$_2$Te$_3$) are excellent thermoelectric (TE) materials. In this review, we will first describe the…
Pressure and temperature dependence of the negative thermal expansion in Zn(CN)$_2$ is fully investigated using molecular dynamics simulations with a built potential model. The advantage of this study allows us to reproduce all the exotic…
Available information concerning the elastic moduli of refractory carbides at temperatures (T) of relevance for practical applications is sparse and/or inconsistent. We carry out ab initio molecular dynamics (AIMD) simulations at T = 300,…
To determine the electron heat flux density on macroscopic scales, the most widely used approach is to solve a diffusion equation through a multi-group technique. This method is however restricted to transport induced by temperature…
We study the evolution of growing vacuum bubbles. The bubble walls interact with the surrounding fluid and may, consequently, reach a terminal velocity. If the mean free path of the particles in the fluid is much shorter than the bubble…
We establish Extended Thermodynamics (ET) of rarefied polyatomic gases with six independent fields, i.e., the mass density, the velocity, the temperature and the dynamic pressure, without adopting the near-equilibrium approximation. The…
Stochastic thermodynamics is the field of study relating fluctuations in stochastic systems to thermodynamic quantities. The total entropy production (EP), is central to the thermodynamic classification of systems. Non-equilibrium systems…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
We study the internal dynamics of an elementary quantum system placed close to a body held at a temperature different from that of the surrounding radiation. We derive general expressions for lifetime and density matrix valid for bodies of…
Specific heat and linear thermal expansivity are fundamental thermal dynamics and have been proven as interesting relaxing quantities to investigate in glass transition and glassy state. However, their possibility has much less been…
Glass formers exhibit a viscoelastic behavior: at the laboratory timescale, they behave like (glassy) solids at low temperatures, and like liquids at high temperatures. Based on this observation, elastic models relate the long time…
We develop a continuum theory for thermoelectric bodies following the framework of continuum mechanics and conforming to general principles of thermodynamics. For steady states, the governing equations for local fields are intrinsically…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
We investigate a temperature-based model, called extended two-temperature model (eTTM), that describes the electronic non-equilibrium and its effect on energy dissipation in metals after ultrashort laser excitation. We derive and discuss…
Using a numerical approach based on the coupling of the discrete and finite element methods, we explore the variation of the bulk modulus K of soft particle assemblies undergoing isotropic compression. As the assemblies densify under…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…