| 书目名称 | Interatomic Potential and Structural Stability | | 副标题 | Proceedings of the 1 | | 编辑 | Kiyoyuki Terakura,Hisazumi Akai | | 视频video | | | 丛书名称 | Springer Series in Solid-State Sciences | | 图书封面 |  | | 描述 | Structural stability is of fundamental importance inmaterials science. Up-to-date information on the theoreticalaspects of phase stability of materials is contained in thisvolume. Most of the first-principles calculations are basedon the local-density approximation (LDA). In contrast, thisvolume contains very recent results of "going beyond LDA",such as the density gradient expansion and the quantumMonte-Carlomethod.Following the recently introduced theoretical methods forthe calculation of interatomic potentials, forces acting onatoms and total energies such as the Car-Parrinello, theeffective-medium and the bond-ordermethod, attempts havebeen made to develop even more sophisticated methodssuch asthe order-N method in electronic-structure calculations.Thepresent status of these methods and their application toreal systems are described.In addition, in order to study the phase stability atfinitetemperatures, the microscopic calculations have to becombined with statistical treatment of the systems todescribe, e.g. order-disordertransitions on the Si(001)surface or alloy phase diagrams. This book contains examplesfor this type of calculations. | | 出版日期 | Conference proceedings 1993 | | 关键词 | Bond-Order Potential; Effective-Medium Theory; Gradient Expansion; Gradienten Entwicklung; Interatom-Pot | | 版次 | 1 | | doi | https://doi.org/10.1007/978-3-642-84968-8 | | isbn_softcover | 978-3-642-84970-1 | | isbn_ebook | 978-3-642-84968-8Series ISSN 0171-1873 Series E-ISSN 2197-4179 | | issn_series | 0171-1873 | | copyright | Springer-Verlag Berlin Heidelberg 1993 |
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发表于 2025-3-21 17:54:13
