相关论文: Transformation Kinetics on Mechanical Alloying
We have proposed the neck linker swing model to investigate the mechanism of mechanochemical coupling of kinesin. The Michaelis-Menten-like curve for velocity vs ATP concentration at different loads has been obtained, which is in agreement…
Quaternary phases formed in copper alloys are investigated through a combination of quantum-mechanical and classical computer simulations and active machine learning. Focus is given on nickel, silicon, and chromium impurities in a copper…
The shape memory effect and pseudoelasticity in Cu nanowires is one possible pair of mechanisms that prevents high aspect ratio nanosized field electron emitters to be stable at room temperature and permits their growth under high electric…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…
Mixtures of Fe and Cu powders are cold-compacted and subsequently deformed with severe plastic deformation by high-pressure torsion, leading to bulk samples. The dilution of Fe in the Cu matrix is investigated with SQUID-magnetometry,…
The heptanuclear complex [Mo(IV)(CN)2(CN-CuL)6]8+ exhibits photomagnetism. An earlier microscopic model showed that the transition dipole moments for excitation in different spin manifolds are similar in magnitude. In this paper, we…
We report the magnetic properties of mechanically milled Co$_{0.2}$Zn$_{0.8}$Fe$_2$O$_4$ spinel oxide. After 24 hours milling of the bulk sample, the XRD spectra show nanostructure with average particle size $\approx$ 20 nm. The as milled…
Metal-polymer nanocomposites have been investigated extensively during the last years due to their interesting functional applications. They are often produced by vapor phase deposition which generally leads to the self-organized formation…
A spin-1/2 Ising model, defined in the body centered cubic lattice, is used to describe some of the thermodynamic properties of Fe$_p$-Al$_q$ alloys, with $p+q=1$. The model assumes, besides the nearest-neighbor exchange coupling, the…
The local balance equations for the density, momentum, and energy of a dilute gas of elastic or inelastic hard spheres, strongly confined between two parallel hard plates are obtained. The starting point is a Boltzmann-like kinetic…
Phi-values are experimental measures of the effects of mutations on the folding kinetics of a protein. A central question is which structural information Phi-values contain about the transition state of folding. Traditionally, a Phi-value…
We study the kinetics of chiral transitions in quark matter using a microscopic framework (Nambu-Jona-Lasinio model) and a phenomenological model (Ginzburg-Landau free energy). We focus on the coarsening dynamics subsequent to a quench from…
A protein model with the pairwise interaction energies varying as local environment changes, i.e., including some kinds of collective effect between the contacts, is proposed. Lattice Monte Carlo simulations on the thermodynamical…
General features of the $\alpha-\beta$ transition of quartz are investigated. Molecular dynamics methods are mainly used, an analytic treatment being deferred to a work in preparation. A basic preliminary observation is that the transition…
The effects of magnetism on the Bain transformation of $\alpha$-phase FeNi systems are investigated by using the full potential linearized augmented plane wave (FLAPW) method based on the generalized gradient approximation (GGA). We found…
We present a novel cluster-expansion (CE) approach for the first-principles modeling of temperature and concentration dependent alloy properties. While the standard CE method includes temperature effects only via the configurational entropy…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
Thermodynamics analysis of oxidation-reduction reactions between metal melt and slag (1) provides answers to certain practical issues such as the path of specific chemical reactions, final (equilibrium) phase composition, and the elements…
We propose a minimal model describing magnetic behavior of Fe-based superconductors. The key ingredient of the model is a dynamical mixing of quasi-degenerate spin states of Fe2+ ion by intersite electron hoppings, resulting in an effective…
To study the cooling behavior and the glass transition of polymer melts in bulk and with free surfaces a coarse-grained weakly semi-flexible polymer model is developed. Based on a standard bead spring model with purely repulsive…