The calculated works of adhesion and interfacial energies showed that the HCP-configuration Mg(0001)/Mg2Pb(110) interface has the smallest interfacial energy (0.92 J/m(2)), the largest adhesive work (0.65 J/m(2)) and the most thermodynamical stability. The thermodynamical stability of the HCP...
In this method the embedding potential for the cluster is generated from a LDA calculation but applied in a multiconfiguration calculation. The method and the concept of the embedding potential are validated by application to a simple system of a cluster Li2Mg2 of four pseudoatoms. 展开 ...
Nevertheless, the extra-nuclear electronic configuration of TMs in the periodic table is definite67. Besides, we notice that (e/a)i assignment for the e/a-ratio calculation in Hume-Rothery rule is adopted as the usual valences of the constituent elements32,47,68. Therefore, the e/a-ratio...
supercell, which gives a ‘pseudo-dumbbell’ configuration42due to symmetric (equal) atomic charges and magnetic moments of both oxygens despite a long 1.87 Å distance between them. TheOS= 2− leads to formation of the dumbbell (a split interstitial) configuration with the shorter bond lengt...
In order to accomplish the real-time transfer of mechanism configuration during moving process, a new kinematic pair, named as additional constraint kinematic pair, is proposed. Being different from the traditional kinematic pair this new kinematic pair can supply varying constraint number under certain...
If the ionic size-mismatch between substituted and the host ions is important, the introduction of Be2+ (ionic radius 0.3 ) may be more effective rather than Li+ (0.60 ). On the other hand, if the changes in electronic configuration are important, the Mg2+ may play a different role from...
We use an ab initio approach based on the formalism of non-empirical pseudo-potential for Mg2 and Cs cores, large Gaussian basis sets, and full-valence configuration interaction. In this context, the (MgCs) cation is treated as an effective two-electron system. Adiabatic potenti...
M. Novita, H. Yoshida and K. Ogasawara, 2013, "Investigation of Ion Dependence of Electronic Structure for 3d3 Ions in MgTiO4 Based on First-Principles Configuration-Interaction Calculations", ECS Transaction, Vol. 50, pp. 9-17.Novita, M.; Yoshida, H.; Ogasawara, K. Investigation of Ion...
A band or layer configuration of a sealing material such as silicone is applied to the transfer assembly prior to insertion of the cap thereover. As the cap comes into surface contact with the sealing material, the ridges cause the... DD Solomon,JC Thibault - EP 被引量: 30发表: 1999年...
Microstructure and mechanical properties of laser welding joints with/without Cu or Pb foil in an overlap steel-on-aluminum configuration are investigated. A good agreement between the experimental results and theoretical predictions for the improved mechanical properties can be seen. In the case of ...