標題: Titlebook: Atomistic Simulation of Materials; Beyond Pair Potentia Vaclav Vitek,David J. Srolovitz Book 1989 Plenum Press, New York 1989 crystal.defec [打印本頁] 作者: 涌出 時間: 2025-3-21 17:54
書目名稱Atomistic Simulation of Materials影響因子(影響力)
書目名稱Atomistic Simulation of Materials影響因子(影響力)學科排名
書目名稱Atomistic Simulation of Materials網絡公開度
書目名稱Atomistic Simulation of Materials網絡公開度學科排名
書目名稱Atomistic Simulation of Materials被引頻次
書目名稱Atomistic Simulation of Materials被引頻次學科排名
書目名稱Atomistic Simulation of Materials年度引用
書目名稱Atomistic Simulation of Materials年度引用學科排名
書目名稱Atomistic Simulation of Materials讀者反饋
書目名稱Atomistic Simulation of Materials讀者反饋學科排名
作者: GLOSS 時間: 2025-3-21 20:38
y of atomistic simulations lies in their ability to provide information on those length scales where continuum theory breaks down and instead complex many body problems have to be solved to understand atomic level structures and processes.978-1-4684-5705-6978-1-4684-5703-2作者: 軌道 時間: 2025-3-22 03:06
Fallstudien ?Führung und Verantwortung“ons among the ions are in terms of the Coulomb and short-range potentials. In fact, ICECAP is developed especially for determining the defect properties of crystalline materials arising from excess electrons, holes, or impurities in the crystal. A detailed description of this program package will be作者: Fracture 時間: 2025-3-22 07:39
,Koh?renz?– Macht und Ver?nderung verstehen, the regime of tens to hundreds of non-identical atoms.. This method enables the accurate evaluation of Hellmann-Feynman (HF) forces. In Sec. III through V we present static and dynamic simulations on a variety of lithium clusters ranging in size from two to twenty seven atoms. By way of these examp作者: Density 時間: 2025-3-22 09:16
Die Führungskraft als Personalentwicklerystem. In this paper I will review some recent progress in extending the “first principles pseudopotential” approach to complex structures involving elements from the 3d transition series. For several reasons mentioned below, these systems have been resistant to well controlled studies on complex st作者: 打谷工具 時間: 2025-3-22 13:03
Wirtschaftsführer in der ?ffentlichkeitrogram). incorporates the polarization and the distortion of the surrounding infinite lattice with the electronic structure of the cluster self-consistently. ICECAP has been used to study the impurity Cu+ and Ag+ ions in alkali halides. The ground state energy, excited state energies and crystal fie作者: 休戰(zhàn) 時間: 2025-3-22 18:32 作者: 使糾纏 時間: 2025-3-22 22:38
Applications of Simulated Annealing in Electronic Structure Studies of Metallic Clusters, the regime of tens to hundreds of non-identical atoms.. This method enables the accurate evaluation of Hellmann-Feynman (HF) forces. In Sec. III through V we present static and dynamic simulations on a variety of lithium clusters ranging in size from two to twenty seven atoms. By way of these examp作者: 鋼盔 時間: 2025-3-23 05:01
Pseudopotential Studies of Structural Properties for Transition Metals,ystem. In this paper I will review some recent progress in extending the “first principles pseudopotential” approach to complex structures involving elements from the 3d transition series. For several reasons mentioned below, these systems have been resistant to well controlled studies on complex st作者: 賞錢 時間: 2025-3-23 08:17
Self-Consistent Cluster-Lattice Simulation of Impurities in Ionic Crystals,rogram). incorporates the polarization and the distortion of the surrounding infinite lattice with the electronic structure of the cluster self-consistently. ICECAP has been used to study the impurity Cu+ and Ag+ ions in alkali halides. The ground state energy, excited state energies and crystal fie作者: ineptitude 時間: 2025-3-23 12:11 作者: 同義聯(lián)想法 時間: 2025-3-23 17:42
er cost fabrication intensifies, to be able to design specific materials to achieve the needed design goals. It would be most desirable to be able to use the tools of theoretical materials science combined with advanced computational methodology to accomplish this task.作者: 頂點 時間: 2025-3-23 21:46
Fallstudien ?Führung und Verantwortung“. In particular, low-temperature structural properties of pure crystals and their surfaces have been obtained with astonishing accuracy through calculation of the total energy as a function of the atomic positions. Also, the Fermi surfaces of metals, the magnitude and order of magnetic moments in tr作者: Hdl348 時間: 2025-3-23 23:16 作者: Concerto 時間: 2025-3-24 02:42 作者: Infelicity 時間: 2025-3-24 06:57 作者: Minutes 時間: 2025-3-24 14:29
er cost fabrication intensifies, to be able to design specific materials to achieve the needed design goals. It would be most desirable to be able to use the tools of theoretical materials science combined with advanced computational methodology to accomplish this task.作者: Melodrama 時間: 2025-3-24 15:17 作者: 俗艷 時間: 2025-3-24 22:53
,Koh?renz?– Macht und Ver?nderung verstehen,confidently studying a wide variety of technologically important materials properties which in some cases are not amenable to laboratory observation. In this paper, we survey an all-electron, full potential computational algorithm which employs a compact basis set of Gaussian type function for such 作者: genesis 時間: 2025-3-25 01:44
usters have in fact been studied experimentally for a longer time and more extensively than aggregates of other materials.. In particular, abundance spectra have revealed the existence of a regular sequence of “magic numbers” which can be understood with a simple jellium shell model.. The interrelat作者: 未開化 時間: 2025-3-25 05:39 作者: 變異 時間: 2025-3-25 09:22
Die Führungskraft als Personalentwicklers and their relation to observed structures. The successes and failures of radial force schemes are first briefly described. Subsequently, existing methods for generating angular forces are discussed, with emphasis on methods based on tight-binding analysis. Plots of the angular potentials are given作者: Introduction 時間: 2025-3-25 15:27 作者: 胖人手藝好 時間: 2025-3-25 19:39 作者: MURKY 時間: 2025-3-25 22:58 作者: 徹底檢查 時間: 2025-3-26 03:48 作者: Ankylo- 時間: 2025-3-26 05:50 作者: BRAND 時間: 2025-3-26 08:37
Daniel L. Vasella,Beate West-Leuernge of researchers.. Nevertheless, outstanding questions concerning the properties of both non-crystalline and liquid carbon are yet unanswered; in particular, knowledge of the structural and electronic properties of the low density disordered phases, the nature of the liquid state and the melting m作者: RECUR 時間: 2025-3-26 15:19 作者: 焦慮 時間: 2025-3-26 19:43 作者: 青石板 時間: 2025-3-26 22:37 作者: BABY 時間: 2025-3-27 05:01
Concentration Dependent Effective Cluster Interactions in Substitutional Alloys,In attempting to understand the thermodynamic properties of substitutional alloys, and specifically to construct alloy phase diagrams, it is natural to seek recourse in the vast body of knowledge acquired with respect to magnetic (spin) systems, in particular the 3D Ising model.作者: 話 時間: 2025-3-27 06:53 作者: Expand 時間: 2025-3-27 13:19
https://doi.org/10.1007/978-1-4684-5703-2crystal; defects; energy; energy conversion; glass; iron; material; materials; materials properties; metals; s作者: 可觸知 時間: 2025-3-27 16:54
978-1-4684-5705-6Plenum Press, New York 1989作者: Wernickes-area 時間: 2025-3-27 18:26
Theory of Defects in Solids and Their Interactions,er cost fabrication intensifies, to be able to design specific materials to achieve the needed design goals. It would be most desirable to be able to use the tools of theoretical materials science combined with advanced computational methodology to accomplish this task.作者: 清真寺 時間: 2025-3-28 00:59 作者: 咆哮 時間: 2025-3-28 05:24
Simulation of Isovalent Impurities in Magnesium Oxide Using Hartree-Fock Clusters,lar, and solid-state systems and the results have been sufficiently satisfactory.. In the present study, three computational models are used to simulate the sulphur-doped magnesium oxide (MgO). The first model is the seven-ion cluster (S-6Mg): one sulphur ion at the center with six nearest magnesium作者: recession 時間: 2025-3-28 07:25 作者: 就職 時間: 2025-3-28 14:15 作者: dendrites 時間: 2025-3-28 18:09 作者: peak-flow 時間: 2025-3-28 22:05 作者: 表示問 時間: 2025-3-29 02:45
Applications of Simulated Annealing in Electronic Structure Studies of Metallic Clusters,confidently studying a wide variety of technologically important materials properties which in some cases are not amenable to laboratory observation. In this paper, we survey an all-electron, full potential computational algorithm which employs a compact basis set of Gaussian type function for such 作者: 無節(jié)奏 時間: 2025-3-29 04:50 作者: 辯論的終結 時間: 2025-3-29 07:41
A Simplified First-Principles Tight-Binding Method for Molecular Dynamics Simulations and Other App wide range of other phenomena can be simulated by the technique of molecular dynamics. Here the many-body classical equations of motion are solved as a function of time, and the physical process is studied in real time. The equations of motion are prescribed once the instantaneous forces are given.作者: 嚴重傷害 時間: 2025-3-29 14:33 作者: 厭惡 時間: 2025-3-29 17:30 作者: 郊外 時間: 2025-3-29 21:16 作者: Free-Radical 時間: 2025-3-30 01:16
Molecular Dynamics Simulation of the Physics of Thin Film Growth on Silicon: Effects of the Propertd that develop multibody interatomic potentials for silicon. and many more that investigate a variety of surface phenomena via molecular dynamics simulation. Examples relevant to this discussion include modeling of epitaxial growth;. and surface reconstruction.. Reference [4] provides a good, but no作者: indemnify 時間: 2025-3-30 06:14
Self-Consistent Cluster-Lattice Simulation of Impurities in Ionic Crystals, the cluster. Some cluster models consider only the defect and the nearest-neighbor ions. Some calculations approximate the lattice potential by a certain number of point charges and effective core potentials. Several approximations to the lattice potential in the region of the cluster were compared作者: creatine-kinase 時間: 2025-3-30 11:25
The Effective Medium Approach to the Energetics of Metallic Compounds,tallic compounds. We show that the method includes important contributions to the cohesion of many such compounds, resulting from the proximity of different types of atoms, that are neglected in simple pair potentials. We also show that important contributions exist of the form calculated from pseud作者: addict 時間: 2025-3-30 16:04 作者: MANIA 時間: 2025-3-30 16:51
Modelling of Inorganic Crystals and Glasses Using Many Body Potentials,uter power is allowing systems of increasing complexity to be studied, and refinements in interatomic potentials are leading to greater precision in the calculations. Several reviews of the techniques and achievements of this field have appeared in recent years (see e.g., Catlow, 1986; Mackrodt, 198作者: Obsessed 時間: 2025-3-30 23:29 作者: 案發(fā)地點 時間: 2025-3-31 01:07 作者: DIKE 時間: 2025-3-31 07:38 作者: APRON 時間: 2025-3-31 11:23
Modelling of Inorganic Crystals and Glasses Using Many Body Potentials, the recently discovered high T. materials, and the development of potentials for the silver halides. Discussion of these systems will follow our general account of potential models for inorganic materials and their use in simulation studies.作者: cruise 時間: 2025-3-31 15:44 作者: Arteriography 時間: 2025-3-31 21:14 作者: 嘲笑 時間: 2025-3-31 22:33 作者: 帶來的感覺 時間: 2025-4-1 05:51
,Koh?renz?– Macht und Ver?nderung verstehen,tually all elemental solids can now be determined from first principles.. However, for large clusters of atoms without periodic symmetry, few good methods, either experimental or theoretical, exist for describing the structure of such systems.
