相关论文: Thermal and mechanical stability of zeolitic imida…
The theoretical description of the anomalous ferroelectric, ferromagnetic and magnetoelectric properties of Pb(Fe1/2Ta1/2)x(Zr0.53Ti0.47)1-xO3 and Pb(Fe1/2Nb1/2)x(Zr0.53Ti0.47)1-xO3 micro-ceramics is given. We performed calculations of…
Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic and organic synthesis conditions, computational studies of…
The fragilities (Tg-normalized temperature dependence of alpha-relaxation times) of 33 glass-forming liquids and polymers are compared for isobaric, mP, and isochoric, mV, conditions. We find that the two quantities are linearly correlated,…
We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…
We explore the dynamics and observational predictions of the Warm Little Inflaton scenario, presently the simplest realization of warm inflation within a concrete quantum field theory construction. We consider three distinct types of scalar…
The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the…
We demonstrate levitation and three-dimensionally stable trapping of a wide variety of particles in a vacuum chamber through the use of the thermophoretic force in the presence of a strong temperature gradient. Typical sizes of the trapped…
The structure-thermodynamic stability relationship in vitreous silica is investigated using machine learning and a library of 24,157 inherent structures generated from melt-quenching and replica exchange molecular dynamics simulations. We…
Layered, hexagonal crystal structures, like zeta and eta phases, play an important role in ultra-high temperature ceramics, often significantly increasing toughness of carbide composites. Despite their importance open questions remain about…
Synthetic ferrimagnetic (SFiM) multilayers offer a versatile platform for hosting skyrmions with tunable magnetic properties, combining the advantages of ferromagnets and antiferromagnets. Unlike synthetic antiferromagnets, SFiMs retain a…
High-strain piezoelectric materials are often ceramics with a complicated constitution. In particular, PZT is used with compositions near to a so-called morphotropic phase boundary, where not only different variants of the same phase…
The Mullins effect is a common name for a family of intriguing inelastic responses of various solid materials, in particular filled rubbers. Given the importance of the Mullins effect, there have been many attempts to develop mathematical…
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).…
We analyze the thermodynamic properties of antiferromagnetic solids subjected to a combination of mutually orthogonal uniform magnetic and staggered fields. Low-temperature series for the pressure, order parameter and magnetization up to…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
It is possible to formulate the thermodynamics of a glass forming system in terms of the properties of inherent structures, which correspond to the minima of the potential energy and build up the potential energy landscape in the…
LiF-NaF-ZrF4 multicomponent molten salts are identified as promising candidates for coolant salts in molten salt reactors and advanced high-temperature reactors. Herein, ab-initio molecular dynamics (AIMD) calculations were performed and…
The ability of metal-organic frameworks (MOFs) to gelate under specific synthetic conditions opens up new opportunities in the preparation and shaping of hierarchically porous MOF monoliths, which could be directly implemented for catalytic…
We study the interplay among cooling, heating, conduction, and magnetic fields in gravitationally stratified plasmas using simplified, plane-parallel numerical simulations. Since the physical heating mechanism remains uncertain in massive…
Experiments show that isochoric (constant-volume) conditions enhance supercooling stability relative to isobaric (constant-pressure) conditions. Here, combining Helmholtz equilibrium thermodynamics with a first-order perturbation…