M.D. Starostenkov
,
B. F. Demyanov
,
E.A. Kuklina and E. G. Sverdlova General Physics Department
,
Altai State Technical University
,
Lenin st 46
,
Barnaul
,
656099
,
Russia
金属学报(英文版)
Computer simulation of grain boundaries(GB) was carried out in Fe and ordered alloys NiAl and FeAl with B2 superlattice. In this work symmetrical tilt grain boundaries =5[100](012) and = 5[100](013) are studied. The atomic interaction has been described by Morse empirical central- force potentials.The atomic structure and energy of GB were investigated by means of construction of -surface using full atomic relaxation by method of molecular statics. It is shown that = 5 tilt GBs in Fe, Ni3Al and NiAl have several steady states. Comparison of our results with geometrical model of coincidence site lattice (CSL) was carried out. GBs in model CSL are unstable, the stabilization is achieved by additional displacement at some vector along the plane of defect.
关键词:
grain boundary
,
null
,
null
,
null
,
null
Physical Review B
Body-centered-cubic (bcc) iron is one of the most investigated solid-state systems. Using four different density-functional methods, we show that there is a magnetic transition close to the ground-state volume of bcc Fe, which originates from the particular magnetic band structure. The common equation of state functions, used to determine the basic ground-state physical quantities from the calculated total energies, cannot capture the physics of this magnetic transition leading to serious underestimation of the Fe bulk modulus. Ignorance of the magnetic transition found here is reflected by large scatter of the published theoretical bulk moduli of ferromagnetic bcc Fe. Due to the low performance of the exchange-correlation functionals, most of the erroneous results are accidentally in good agreement with the experimental values. The present finding is of fundamental importance, especially taking into account that bcc Fe is frequently used as a test system in assessing the performance of exchange-correlation approximations or total-energy methods.
关键词:
generalized-gradient-approximation;total-energy calculations;density-functional approximations;initio molecular-dynamics;magnetic;phase-stability;augmented-wave method;ab-initio;elastic-constants;electron-gas;ultrasoft pseudopotentials
Europhysics Letters
Noncollinear magnetic investigations of the ground state in PrFeAsO have been performed by the density-functional theory. We calculated the total energy and made structure optimization, and the electronic density of states of PrFeAsO was analyzed. There are three different magnetic structures in PrFeAsO defined by experiments. Based on these magnetic structures, we studied four collinear and four noncollinear cases. The ground state is found to take the ordering proposed by Zhao, in which the FeAs plane is of stripe antiferromagnetism and Pr spins are perpendicular to Fe spins. The electronic density of states indicates that for PrFeAsO the increase of the electron Coulomb interaction leads to a decrease in conductivity. Copyright (C) EPLA, 2011
关键词:
high-temperature superconductivity;phase-diagram;oxypnictides;instability
Journal of Alloys and Compounds
Growth kinetics and interfacial morphologies of the intermetallic compounds (IMCs) between single crystal Ag and Sn-4Ag, Sn-3Cu and Sn-37Pb solders were investigated by solid-state aging at 160 degrees C and liquid-state aging at 260 degrees C. Isothermal equation of chemical reaction and phase diagrams were used to explain the effects of Ag, Cu and Pb on the growth kinetics of IMCs under solid-state and liquid-state aging conditions. The diffusion coefficients for the three solder joints of Sn-4Ag/Ag, Sn-3Cu/Ag and Sn-37Pb/Ag were calculated after solid-state and liquid-state aging. It is found that Pb can effectively retard the growth of IMCs during liquid-state aging but has little influence on the growth rate of IMCs during the solid-state aging. Some local small cracks were frequently observed in the Cu(6)Sn(5) particles near interfaces of the Sn-3Cu/Ag solder joints after solid-state aging for several days. However, there were no such local small cracks when solders or interfaces did not contain the Cu(6)Sn(5) particles after the same aging time. (C) 2008 Elsevier B.V. All rights reserved.
关键词:
Ag single crystal substrate;Lead-free solder;Intermetallic compounds;(IMCs);Growth kinetics;Local cracks;lead-free solders;electroless ni(p) metallization;intermetallic;compound;cu-sn;joints;ni;bi;nanoindentation;microstructure;wt.percent
Communications in Theoretical Physics
The possible ferromagnetic ground state of pi-conjugated alternant hydrocarbon chains with unequal number of atoms on two sublattices is studied by the peierls-Hubbard model. Allowing for full lattice relaxation, a set of self-consistent iterative equations are established to study this system. The stabilities of the possible ferromagnetic ground states with respect to two kinds of unsymmetric site energies are also studied. We find that the ground state of the system is a stable ferromagnetic state as a result of the topological structure of the network and the electron-electron interaction. And the unsymmetric site energies, induced by substitutions, will severely weaken the stability of the ferromagnetic ground state.
关键词:
