This is an interesting multichannel problem, since the ground state electronic configuration of oxygen 2p(4) corresponds to three states and electron capture processes involve three atom (P-3, D-1 and S-1)-metal continua. We report scattered ion fractions, measured in an angular range extending...
Furthermore, when it moves from its ground state configuration, the dissociated dislocation can further be widened, such that its dissociated widths in a Mg–0.8 at% Y alloy at 300 K can reach 12–36 nm, in rather good agreement with the experimentally observed values of 20–30 nm. ...
Furthermore, we can predict the ground-state structure by assessing the formation energy of a given configuration at ambient pressure. Additionally, we have reported on the high-pressure phase of Mg0.5Mo0.5B2 through the particle-swarm optimization (PSO) algorithm. This simulation aims to shed ...
The most stable structures in the ground state for n = 1 and 2 were obtained by DFT(B3LYP/6-31 + G[sup *]) calculations, and transition energies from these structures were obtained by using configuration interaction singles approach with the same basis set. The calculated excitation energies ...
at 0 k, the lattice ground statehcp_mggd has thelowest energy, and the energy of β´´ is the highest. as a consequence of thelarger value of entropyof β´´ phase, the free energy of β descends rapidly. at the same time, thedifference of the freeenergies between β´ ...
K-shell photoionization of ground-state Li-like boron ions [B2 +]: experiment and theory Absolute cross sections for the K-shell photoionization of ground-state Li-like boron [B 2 + (1s 2 2s 2 S)] ions were measured by employing the ion–photon... A Müller,S Schippers,RA Phaneuf,....
Scanning transmission electron microscopy imaging of Al–Zn–Mg alloys has provided new information on the atomic structures of solute rich clusters forming from a supersaturated solid solution at low temperatures. A unique unit of high Zn/Mg ratio is the fundamental cluster building block. The unit...
The free surface energy, γS-p, for a phase "p" was calculated using the expres- sion γS−p = [E p(N ) − N ∗ EBulk−p]/2A, where Ep(N) is the calculated ground state energy for a "N" atomic layer istvnhuavepcoiuerlruvccmeoedlhlsaepsslmaiavcbaeex.oeiEfmnBpe...
The microstructures of the corroded samples were then observed by electron probe micro analyzer (JEOL JXA-8500F). OCP measurement. To understand the biodegradation behavior of each phase in the Mg-Ca-Zn alloy, the OCP of pure Mg (99.98%), Mg2Ca, and Mg2Ca(Zn) was measured using the ...
The energy band and density of states were calculated to analyze the electronic properties of doped structure. The Femi energy is set to 0 eV. As we all know, the GGA method tends to underestimate the band gap because DFT theory is based on the ground state theory. In order to the accur...