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THEORETICAL-STUDY OF TITANIUM SURFACES AND DEFECTS WITH A NEW MANY-BODY POTENTIAL

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http://www.tandfonline.com/doi/abs/10.1080/01418619208247999
Original languageEnglish
Pages (from-to)917-932
Number of pages16
JournalPhilosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties
Volume66
Issue number6
StatePublished - Dec 1992

Abstract

It is shown that any force model using short-range pair-functional interactions can only have three independent h.c.p. elastic constants. Empirical data show that these elastic properties are nearly realized in a number of materials. A new parametrization of a Finnis-Sinclair-type many-body potential for titanium is presented using these relations. Particular care is taken to describe the anisotropy of the shear constants and the deviation of the c/a lattice parameter ratio from ideal, while maintaining smooth monotonic functions. Energies, stresses and reconstruction modes of various low-index surfaces are calculated and general rules for surface stability are proposed. Various stacking faults on the basal and pyramidal plane are investigated.

    Research areas

  • CUBIC TRANSITION-METALS, CLOSE-PACKED METALS, HCP METALS, INTERATOMIC POTENTIALS, MODEL, RELAXATIONS, SIMULATION, ALLOYS, AU

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