Related papers: Finite-temperature grain boundary properties from …
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
Jamming is a common feature of out of equilibrium systems showing slow relaxation dynamics. Here we review our efforts in understanding jamming in granular materials using experiments and computer simulations. We first obtain an estimation…
The Equation of State and the properties of matter in the high temperature deconfined phase are analyzed by a quasiparticle approach for $T> 1.2~T_c$. In order to fix the parameters of our model we employ the lattice QCD data of energy…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
The characteristics of a thermal system depend strongly on its response to thermal gradients and the underlying microscopic interactions among constituents. In the present study, we investigate the thermodynamic and transport properties of…
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
Studying finite-temperature properties with tensor networks is notoriously difficult, especially at low temperatures, due to the rapid growth of entanglement and the complexity of thermal states. Existing methods like purification and…
Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Gaussian processes (GPs) are commonplace in spatial statistics. Although many non-stationary models have been developed, there is arguably a lack of flexibility compared to equipping each location with its own parameters. However, the…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…
Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…
Based on the constituent quasiparticle model of the quark-gluon plasma (QGP), color quantum path-integral Monte-Carlo (PIMC) calculations of the thermodynamic properties of the QGP are performed. We extend our previous zero chemical…
In this work, we have studied the medium effects in strange quark matter in the framework of a grand-canonical ensemble using the phenomenological quasi-particle model. This model is studied with proper self-consistent thermodynamical…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
The strongly-coupled phase of the quark-gluon plasma (QGP) is studied here by resorting to a $T$-matrix formulation in which the medium is seen as a non-ideal gas of quasiparticles (quarks, antiquarks and gluons) interacting…