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1.
用新局域模型计算高Z靶的溅射产额   总被引:1,自引:0,他引:1  
用ACAT模拟程序计算了不同离子碰撞在单原子材料上的溅射产额。计算中采用山村等人提出的包括壳效应的新电子能量损失局域模型 ,原子间作用势使用Moli啨re势?扑愕玫降慕峁胧笛槭莺蜕酱宓鹊木楣浇斜冉?,符合得很好  相似文献
2.
Basic principles of the generalized lattice model of multicomponent condensed systems are formulated. Short-range parts of interatomic interactions are taken into account by means of the geometric constraints method. Long-range parts of the interactions are taken into account in mean field approximation. The expression for Helmholtz free energy is obtained. A system of integral equations for the equilibrium distributions of components is derived. The asymptotic properties of its solutions are investigated. Moment expansion of interatomic interactions and localization of integral terms in free energy is obtained. A Ginzburg–Landau-like functional of free energy is derived.  相似文献
3.
The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the parameters of the hybrid potential for the ground state of a pair of neutral atoms from their internuclear separation, the depth and curvature of their potential at its minimum, and from their van der Waals coefficient of dispersion C6.  相似文献
4.
The possibility of using magic Si7 clusters to form a cluster material was studied experimentally and theoretically. In experiments Si7 clusters were deposited on carbon surfaces, and the electronic structure and chemical properties of the deposited clusters were measured using X-ray photoelectron spectroscopy (XPS). A non bulk-like electronic structure of Si7 was found in the Si 2p core level spectra. Si7 is suggested to form a more stable structure than the non-magic Si8 cluster and Si atoms upon deposition on carbon surfaces. Theoretically it was possible to study the interaction between the clusters without the effect of a surface. Density functional theory (DFT) calculations of potential curves of two free Si7 clusters approaching each other in various orientations hint at the formation of cluster materials rather than the fusion of clusters forming bulk-like structures.  相似文献
5.
For a modified Lennard-Jones interaction potential of the form ∼[(r0/r)2n-2-(r0/r)n], an exact and simple expression for the s-wave scattering length is presented, and discussed in some detail. For heavy alkali atoms, which nowadays are routinely being employed to produce Bose-Einstein condensates, this potential is well compatible with known experimental data when n = 6.  相似文献
6.
We have constructed an embedded-atom potential for Fe by fitting to both experimental and first-principles results. The potential reproduces with satisfactory accuracy the lattice properties, surface energies and point defect energies for both BCC and the high temperature FCC phases of the metal. The potential was used in tandem with molecular-dynamics simulations to calculate the thermal expansion of both BCC-Fe and FCC-Fe, the phonon dispersion curves, mean-square displacements and surface relaxations of the element. In addition, we have studied self-diffusion of single adatoms on the BCC-Fe(1 0 0) surface at several temperatures. The migration energies and pre-exponential factors for three main diffusion mechanisms were determined and compared with available experimental data. We have found that the diagonal exchange diffusion process is energetically favored over the direct hopping mechanism and that its migration energy is close to the experimental value. Furthermore, the diffusion coefficient associated with the diagonal exchange diffusion process is about an order of magnitude higher than those of the hopping and the non-diagonal exchange mechanisms.  相似文献
7.
The nature of the resonance interaction between two isotropic atoms in an excited configuration is reinvestigated. The currently accepted oscillatory form for the long-range retarded resonance interaction is shown to be a subtle artefact that arises due to too drastic approximations. Formulation of the resonance interaction energy problem in terms of the interacting system leads to a form that it is ∝ r -4 in the retarded limit. We also demonstrate that the resonance interaction energy at any finite temperature goes over to purely classical long-range asymptote. This manifestation of the correspondence principle is due to thermal excitation of the electromagnetic field. We finally discuss why the textbook result for the F?rster energy transfer between two atoms is incorrect for the same reasons. Received 31 January 2002 / Received in final form 25 July 2002 Published online 29 October 2002 RID="a" ID="a"e-mail: mtb110@rsphysse.anu.edu.au  相似文献
8.
The structures of Y2Fe17−x Cr x are simulated by theab initio potentials. The site preference of Cr atom in Y2Fe17 is evaluated and the order is determined as 4f, 12j, which is close to the experimental result. Based on the site preference behavior, the calculated parameters and the atom sites of Y-Fe-Cr system are studied. The result corresponds well to observed data. Further, the DOS of the relaxed structures are calculated and the variation in Curie temperature is explained qualitatively by the spin-fluctuation theory.  相似文献
9.
The structural stability of the intermetallic compounds R2Co17 and R2Co17T (T=Be, C) is tested by many means including random atom shifts, global deformations and high temperature disturbances under the control of the pair potentials. The structure type and crystal constants of R2Co17 and R2Co17Be are close to experimental results. The addition of Be and C in the interstice of R2Co17 causes a decrease of the cohesive energy, and Be and C only occupies the 9e interstitial site with the Th2Zn17-type structure or the 6h interstitial site with the Th2Ni17-type structure. All the above results indicate that the potentials are valid for studying the structural properties of these kinds of anisotropy materials.  相似文献
10.
Atomistic static computer simulation techniques have been applied to investigate the energetics of defects and dopants in Sr2RuO4 (SRO) and Ca2RuO4 (CRO). Interatomic potentials have been derived which reproduced the crystal structures of these systems. Solution energies are calculated for different dopant ions to ascertain the site occupied by the dopant ion in the host lattice. Monovalent and divalent ions are predicted to substitute preferentially at the alkaline-earth site in both the systems. Trivalent cations of smaller ionic radii substitute at the Ru sites while those having larger ionic radii prefer to substitute at the Sr or Ca sites in SRO or CRO systems, respectively. In addition, there is a possibility of self-compensation, where a trivalent cation can substitute at both Sr(Ca) and Ru sites. Tetravalent dopants are found to substitute at the ruthenium sites in both systems.  相似文献
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