Interatomic Potential and Structural Stability
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Interatomic Potential and Structural Stability Proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October 18-23, 1992 (Springer Series in Solid-State Sciences) by K. Terakura

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Published by Springer .
Written in English


Book details:

The Physical Object
Number of Pages223
ID Numbers
Open LibraryOL7447315M
ISBN 100387568069
ISBN 109780387568065

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: Interatomic Potential and Structural Stability: Proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October 19–23, (Springer Series in Solid-State Sciences) (): Kiyoyuki Terakura, Hisazumi Akai: Books. Interatomic Potential and Structural Stability | Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume. Most of the first-principles calculations are based on the local-density approximation (LDA). Get this from a library! Interatomic potential and structural stability: proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October , [K Terakura; H Akai;]. Get this from a library! Interatomic Potential and Structural Stability: Proceedings of the 15th Taniguchi Symposium, Kashikojima, Japan, October , [Kiyoyuki Terakura; Hisazumi Akai] -- Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this volume.

Interatomic Potentials from First-Principles Calculations. Ercolessi and Adams [] developed a novel scheme, “the force matching method,” to extract numerically optimal interatomic potentials from the data produced by first-principal potential was obtained by fitting ab initio forces for a range of configurations including clusters, liquids, surfaces, and. Ducastelle F. () Order and Phase Stability in Alloys. In: Terakura K., Akai H. (eds) Interatomic Potential and Structural Stability. Springer Series in Solid-State Sciences, vol Cited by: This paper introduces the key ideas behind this novel class of interatomic potentials through a case study of the factors controlling the relative structural stability of s-valent four-atom. Alexander L. Fetter, Christopher J. Foot, in Contemporary Concepts of Condensed Matter Science, Effect of Attractive Interactions. For liquid 4 He, the interatomic potential is overall repulsive because of the strong repulsive core and the weak attractive van der Waals attraction. This is why it remains a liquid down to zero temperature and can only be solidified by going to high.

Development of an interatomic potential for the Ni-Al system. Lattice properties and structural stability. The potential reproduces the lattice parameter, cohesive energy and elastic constants. Abstract: Molecular modelling methods were used to investigate the structural and interatomic potential of bulk cubic zirconia. To widen the scope of the expected outcome, GULP and CASTEP software were used based on the concept of minimizing the energy of the crystal structure with respect to atomic coordinates. The crystal structure of cubic zirconia was modelled and optimized; the lattice. Abstract. Reference data are generated using the ab initio method to fit interatomic potentials for the W-Re system. The reference data include single phases of W and Re, strained structures, slabs, systems containing several concentrations of vacancies, systems containing various types of interstitial defects, melt structures, structures in the σ and χ phases, and structures containing.   Interatomic Potential and Structural Stability: Proceedings of Structural stability is of fundamental importance in materials science. Up-to-date information on the theoretical aspects of phase stability of materials is contained in this : Satoru Sugano.