相关论文: Thermostat Influence on the Structural Development…
A method of statistical description of thermodynamic properties of nanocrystals is developed. It is established that size-dependent quantization of vibrational modes results in formation of excess pressure of the phonon gas acting outwards…
We present a multiscale modelling framework that integrates density functional theory (DFT) with a phase-field model (PFM) to explore the intricate dynamics of grain growth in nanocrystalline {\alpha}-Fe single-phase alloy in the presence…
Controlling thermal energy transfer at the nanoscale has become critically important in many applications and thermal properties since it often limits device performance. In this work, we study the effects on thermal conductivity arising…
The charge transport mechanism and the macroscopic dielectric constant in polycrystalline device materials commonly exhibit several components such as electrode-sample interface, grain boundary and bulk contributions. In order to gain…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
This work gives insights into processing and characterisation of bulk nanocrystalline FeCr materials. The investigated FeCr alloys, consisting of 30, 50 and 70 at.% ferromagnetic Fe and remaining anti-ferromagnetic Cr, are processed by arc…
Thermal fracture is prevalent in many engineering problems and is one of the most devastating defects in metal additive manufacturing. Due to the interactive underlying physics involved, the computational simulation of such a process is…
Mechanochemistry is becoming an established method for the sustainable, solid-phase synthesis of scores of nano-materials and molecules, ranging from active pharmaceutical ingredients to materials for cleantech. Yet we are still lacking a…
Approach-to-equilibrium molecular dynamics simulations have been used to study thermal transport in nanocrystalline graphene sheets. Nanostructured graphene has been created using an iterative process for grain growth from initial seeds…
Results of torsional oscillation tests are reported that were performed at the temperature T=230C on melts of a hybrid nanocomposite consisting of isotactic polypropylene reinforced with 5 wt.% of montmorillonite clay. Prior to mechanical…
In the mean field approximation, we evaluate the temperature dependence of the anchoring energy strength of a nematic liquid crystal in contact with a solid substrate due to thermal fluctuations. Our study is limited to the weak anchoring…
Understanding the damping mechanism in finite size systems and its dependence on temperature is a critical step in the development of magnetic nanotechnologies. In this work, nano-sized materials are modeled via atomistic spin dynamics, the…
A thermodynamic framework has been developed for a class of amorphous polymers used in fused deposition modeling (FDM), in order to predict the residual stresses and the accompanying distortion of the geometry of the printed part (warping).…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
This work presents a modeling framework to represent the thermomechanical behavior of complex materials based on micromechanical dynamics. The framework is applied to nuclear fuel rod elements composed of Zircaloy-2 cladding tubes and…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
The thermal stability in nanostructured magnetic systems is an important issue for applications in information storage. From a theoretical and simulation perspective, an accurate prediction of thermally-activated transitions is a…
This paper presents results for systems formed in a solid glassy state after nanocrystallization process above the glass temperature. We analyze electric conductivity and relaxation processes after such treatment under high temperature (HT)…
We study the sliding friction for viscoelastic solids, e.g., rubber, on hard flat substrate surfaces. We consider first the fluctuating shear stress inside a viscoelastic solid which results from the thermal motion of the atoms or molecules…
Inspired by some recent experiments and numerical works related to nanoresonators, we perform classical molecular dynamics simulations to investigate the thermal expansion and the ability of the device to act as a strain sensor assisted by…