相关论文: Exploring PtSO$_4$ and PdSO$_4$ phases: an evoluti…
We analize two anisotropic atom-atom models used to describe the crystalline alpha,beta and gamma phases of S8 crystals, the most stable compound of elemental sulfur in solid phases, at ambient pressure and T<=400 K. The calculations are…
The foraging problem asks how a collective of particles with limited computational, communication and movement capabilities can autonomously compress around a food source and disperse when the food is depleted or shifted, which may occur at…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
Solid He-4 is viewed as a nearly perfect Debye solid. Yet, recent calorimetry measurements by the PSU group (J. Low Temp. Phys. 138, 853 (2005) and Nature 449, 1025 (2007)) indicate that at low temperatures the specific heat has both cubic…
Marine ecosystem models are developed to understand and simulate the biogeochemical processes involved in marine ecosystems. Parekh, Follows and Boyle introduced the $PO_4$-$DOP$-$Fe$ model of the coupled phosphorus and iron cycles in 2005.…
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
Solid O2 has been proposed as a possible reservoir for oxygen in dense clouds through freeze-out processes. The aim of this work is to characterize quantitatively the physical processes that are involved in the desorption kinetics of CO-O2…
We study compression of coesite to pressures above 35 GPa, substantially beyond the equilibrium transition pressure to octahedral phases (8 GPa to stishovite). Experiments at room temperature showed that up to 30 GPa the metastable coesite…
The electronic property and magnetic susceptibility of Ce$_3$Pd$_3$Bi$_4$ were systemically investigated from 18 K to 290 K for varying values of cell-volume using dynamic mean-field theory coupled with density functional theory. By…
Within the modified four-sublattice model of RbHSO$_{4}$ with taking into account the piezoelectric coupling to the strains $\varepsilon_i$, $\varepsilon_4$, $\varepsilon_5$, and $\varepsilon_6$, the polarization components, static and…
Numerical hydrodynamics simulations of gases dominated by ideal, nondegenerate matter pressure and thermal radiation pressure in equilibrium entail finding the temperature as part of the evolution. Since the temperature is not typically a…
We investigate the formation of paired states of bosons in an optical lattice, namely, pair superfluid (PSF) and pair supersolid (PSS) in the presence of pair hopping as well as the next nearest neighbor (NNN) interaction mimicking…
Davemaoite, i.e., $CaSiO_3$ perovskite (CaPv), is the third most abundant phase in the lower mantle and exhibits a tetragonal-cubic phase transition at high pressures and temperatures. The phase boundary in CaPv has recently been proposed…
In this work, we report for the first time, detailed calculations of elastic and thermodynamic properties of organic poly(3,4-ethylenedioxythiophene), PEDOT, in an undiluted state, using PBE and PBEsol-PAW pseudopotentials within the…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…
At low temperature a thermodynamic system undergoes a phase transition when a physical parameter passes through a singularity point of the free energy, corresponding to formation of a new order. At high temperature the thermal fluctuations…
We present a detailed numerical investigation of five nonlinear materials and their properties regarding photon-pair creation using parametric downconversion. Periodic poling of ferroelectric nonlinear materials is a convenient way to…
Van der Waals In$_2$Se$_3$ has garnered significant attention due to its unique properties and wide applications associated with its rich polymorphs and polymorphic phase transitions. Despite extensive studies, the vast complex polymorphic…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…