Polymorphism in two-dimensional (2D) materials presents a fertile ground for introducing new functionalities and designing novel architectures. Here, using first-principles calculations, we investigate the polymorphs of monolayer $1T\text{\ensuremath{-}}{\mathrm{TaTe}}_{2}$, including high-symmetry phase various charge density wave (CDW) phases ($3\ifmmode\times\else\texttimes\fi{}1, 4\ifmmode\times\else\texttimes\fi{}1, 3\ifmmode\times\else\texttimes\fi{}3,...

The transport of a spatially periodic system driven by additive and multiplicative Gaussian white noises (between which there is correlation) investigated in the presence spatial symmetry. probability current shows that correlation between noise an ingredient for flux particles. Using formulas obtained us we investigate superconducting junction motor proteins case environmental perturbation. For find can also induce moleculae, even if zero. results provide theoretical foundation further study.

This paper investigated the physical properties and vacancy formation of face-centered cubic (FCC) Co-Ni-Cu-Mo-W high-entropy alloys (HEAs) using first-principle calculation. Firstly, we analyzed effect W Cu content on alloys. The calculation results show that increasing increased thermodynamic stability, dislocation-energy factor dislocation width HEAs. fracture energy with atoms at interface. However, coefficient thermal expansion HEAs decreased content. was contrary to element. Secondly,...

Phenanthrene (Phe) and pyrene (Pyr) are two typical polycyclic aromatic hydrocarbons (PAHs) found in contaminated soil. This study investigated physiological biochemical responses of rice (Oryza sativa L.) to PAH stress after they were planted soils with Phe Pyr, the presence or absence a PAH-degrading bacteria (Acinetobacteria sp.). A number parameters including biomass water, chlorophyll a/b ratio, electrolyte leakage, activities superoxide dismutase (SOD) peroxidase, soluble carbohydrate...

A long-range empirical potential is developed for bcc transition metals in the present study and successfully applied to Fe, Mo, W, V, Nb, Ta. It found that lattice constants, cohesive energies, elastic vacancy formation structural stabilities, surface energies derived from model match well with experimental values or ab initio calculations. More importantly, forces represented by can smoothly go zero at cutoff radius, thus completely avoiding unphysical behaviors emerge simulations.

Under the framework of second moment approximation tight-binding theory, a long-range empirical potential (LREP) is developed for transition metals in present study and successfully applied to Cu, Ag, Au, Ni, Pd, Pt, their alloys. It found that LREP model has overcome structural stability problem traditional short-range potentials resolved energy force jumps taking place previous at cutoff radius without any truncated function. Importantly, equations state derived by alloys are excellent...

For the Cu-Zr-Al system, glass forming compositions were firstly calculated based on extended Miedema's model, suggesting that amorphous phase could be thermodynamically favored over a large composition region. An n-body potential was then constructed under smoothed and long-range second-moment-approximation of tight-binding formulism. Applying potential, molecular dynamics simulations conducted using solid solution models to compare relative stability crystalline versus its disordered...

By considering the energetic competition between crystalline solid solution and glass phase, a thermodynamic method is proposed to predict/determine forming range of ternary metal system in terms dynamics, parameter γABC* further defined search for proper alloy with superior ability system. 10 more ternary/binary systems, e.g. Cu–Zr–Ti Cu–Hf–Ti were studied predicted alloys match well those reported from experimental observations.

Inherent hierarchical structure and its effect on shear localization were clarified for ternary Mg–Cu–Ni metallic glasses via molecular dynamics studies based a newly constructed n-body potential the system. Assisted by proposed index to detect medium-range correlation heterogeneity, it was found that Cu/Ni-centered icosahedra specific Mg-centered clusters exhibit strong preference interconnect, leading formation, over an extended scale, of percolated network serves as structural skeleton in...

An interatomic potential was constructed for the Ni-Zr-Mo ternary metal system with newly proposed long-range empirical formulism, which has been verified to be applicable fcc, hcp and bcc transition metals their alloys. Applying potential, molecular dynamics simulations predict a hexagonal composition region within metallic glass formation is energetically favored. Based on simulation results, driving force amorphous phase derived, thus an optimized pinpointed Ni45Zr40Mo15, of could most...

Abstract Based on the newly constructed n -body potential of Ni-Ti-Mo system, Molecular Dynamics and Monte Carlo simulations predict an energetically favored glass formation region optimal composition sub-region with highest glass-forming ability. In order to compare producing techniques between liquid melt quenching (LMQ) solid-state amorphization (SSA), inherent hierarchical structure its effect mechanical property were clarified via atomistic simulations. It is revealed that both exhibit...

A realistic interatomic potential is constructed for the Al–Cu–Y system under a newly proposed formulism and applied to perform atomistic simulations, leading predicting hexagonal composition region within which metallic glass formation energetically favored defined as quantitative ability of system. Amorphization driving force glassy alloy then calculated correlate readiness its forming in practice, local optimized stoichiometry pinpointed be Al74Cu14Y12, could most stable or easiest...

We consider the escape over a fluctuating barrier in presence of dichotomous noise and Gaussian white noise. It is shown that mean first passage time (MFPT) displays two resonant activations. One activation MFPT as function flipping rate potential barrier; other transition In addition, we find can weaken former activation, but enhance latter one. By further study, that, when driven by or more noises, there are three

The mean first passage time (MFPT) over the fluctuating potential barrier is investigated in presence of additive and multiplicative noises. It shown that MFPT displays a resonant activation (RA). effect noises correlation between them on RA can weaken RA; but enhance it. susceptibility to noise far larger than one. In addition, we find transition rate (i.e., inverse MFPT) be suppressed by positive show minimum as function noises' strengths.

We report on two globally coupled models driven by noises, and study their nonequilibrium transitions. It is shown that these both have the symmetry-breaking transition reported Broeck co-workers [Phys. Rev. Lett. 73, 3395 (1994); Phys. E 49, 541 (1994)], a non-symmetry-breaking under some circumstances. The former second-order phase transition, latter not transition.

A new parameter is proposed to quantify the microchemical inhomogeneity (MCI) for a general multicomponent system and applied characterize some selected binary metal systems, i.e., Ag−Ru, Ag−Co, Ni−Ru, Ni−Hf through molecular dynamics simulations. For equilibrium immiscible Ni−Ru ab initio calculations are performed acquire physical properties fitting respective n-body potentials. On basis of derived potentials, simulations reveal that in highly Ag−Ru system, when solute concentration less...

The physiological and biochemical responses of ryegrass (Lolium multiflorum) to PAH induced stress in soils contaminated with phenanthrene pyene were investigated, the presence PAH-degrading bacteria (Acinetobacteria junii) or arbuscular mycorrhizal fungi (AM fungi, Glomus mossae). parameters monitored included chlorophyll content, a/b ratio, soluble-carbohydrate soluble-protein, malondialdehyde electrolyte leakage, superoxide dismutase (SOD) peroxidase (POD) activities. Ryegrass showed good...

Through a variety of local structural analysis methods, it is revealed that the Ni<italic>x</italic>Zr_100–xMGs exhibit combination icosahedral-, fcc- and hcp-like configurations, while icosahedra or distorted cover dominant fraction.

Abstract For a ternary alloy system promising for obtaining the so-called bulk metallic glasses (BMGs), first priority issue is to predict favored compositions, which could then serve as guidance appropriate design. Taking Al-Ni-Y an example, here we show atomistic approach, developed based on recently constructed and proven realistic interatomic potential of system. Applying potential, series simulations not only clarify glass formation mechanism, but also in composition triangle, hexagonal...

The glass formation regions for the family of Cu–Ni–Ti (Zr, Hf) systems have been calculated. composition dependence forming ability was predicted and discussed in terms mixing enthalpy atomic size effect.

We study an ensemble of $N$ globally coupled oscillators driven simultaneously by additive and multiplicative noises. By the numerical simulation, we find that there is a transition caused noises, which different from one proposed Pikovsky et al. [Z. Phys. B 95, 541 (1994)]. The difference between them former change intensity while latter coupling constant. two transitions both disappear when number tends to infinity. For transition, with increase noise strength order parameter will first...

In the equilibrium immiscible Ag--Ru system, elastic constants and phonon spectra of possible ${\mathrm{Ag}}_{3}\mathrm{Ru}$ $\mathrm{Ag}{\mathrm{Ru}}_{3}$ in $\mathrm{D}{0}_{3},\mathrm{L}{1}_{2}$, $\mathrm{D}{0}_{19}$ structures, respectively, are first obtained by lattice dynamics calculation, which shows that only $\mathrm{L}{1}_{2}$ $\mathrm{D}{0}_{19}\phantom{\rule{0.3em}{0ex}}\mathrm{Ag}{\mathrm{Ru}}_{3}$ phases can relatively be stable. The spatial valence charge density (SVCD) is...

We propose, for the fcc structured Ag, Au, Cu, Ni, Pd, and Pt metals, an $N$-body potential with a simple power-function form, which significantly simplifies fitting procedure computation. The proposed potentials are able to correctly reproduce lattice constants, cohesion energies, elastic relative stabilities of different structures, formation energies vacancy, surface energies. In addition, thermal properties, such as melting points heat capacities, etc., also satisfactorily determined...