Description of the geometry of crystals with a hexagonal close-packed structure based on pair interaction potentials

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• 作者：E. A. Podolskaya (1)
  A. M. Krivtsov (1) katepodolskaya@gmail.com
• 刊名：Physics of the Solid State
• 出版年：2012
• 出版时间：July 2012
• 年：2012
• 卷：54
• 期：7
• 页码：1408-1416
• 全文大小：318.2 KB
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• 作者单位：1. Institute of Problems in Mechanical Engineering, Russian Academy of Sciences, Bolshoj pr. 61, St. Petersburg, 199178 Russia
• ISSN：1090-6460

文摘

The pair force interaction potential that allows one to describe a deviation from spherical symmetry, which is typical for hexagonal close-packed structures, is constructed using the “spherically symmetric” Mie potential that depends only on the interatomic distance. The parameters of the considered potential, which ensure the stability of hexagonal close-packed lattices, are obtained for a wide range of metals, namely, beryllium, gadolinium, hafnium, holmium, dysprosium, yttrium, cobalt, lutetium, magnesium, osmium, rhenium, ruthenium, scandium, thallium, terbium, technetium, titanium, thulium, cerium, zirconium, and erbium. It is shown that for this pair interaction potential the hexagonal close-packed structure is energetically more favorable than the face-centered cubic structure. The proposed potential can be used to perform computational experiments and analytical investigations.