Potential_Part_5

Potential_Part_5 - Embedded-atom and related methods for...

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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Embedded-atom and related methods for metallic systems (IV) The development of EAM-type potentials for BCC and HCP metals is more difficult and the progress in this direction is slower. HCP metals: In fitting potentials for HCP metals one should make sure that HCP structure has lower energy as compared to FCC one and that the experimental c/a ratio, that often deviates from the ideal value of is reproduced. Moreover, there are 5 independent elastic constants to fit to in HCP as compared to 3 in cubic metals. Examples of the reported potentials: Oh and Johnson developed potentials for HCP metals Mg, Ti, Zr [J. Mater. Res. 3 , 471 (1988)] Cleri and Rosato parameterized their potential for Ti, Zr, Co, Cd, Zn, Mg [Phys. Rev. B 48 , 22 (1993)]. Pasianot and Savino developed a potential for Hf, Ti, Mg, Co [Phys. Rev. B 45 , 12704 (1992)]. BCC metals: A potential for a BCC metal should predict an energetic stability of a more “open” (not close- packed) BCC structure. BCC structure cannot be described by a pair potential. Examples of popular potentials for BCC metals are Finnis-Sinclair potentials for Fe, V, Nb, Ta, Mo, W [Phil. Mag. A 50, 45 (1984)]; [Phil. Mag. A 56 , 15 (1987)]. Oh and Johnson developed potentials for BCC metals Li, Na, K, V, Nb, Ta, Cr, Mo, W, Fe [J. Mater. Res. 4 , 1195 (1989)]. 3 / 8 To learn about recent extensions of EAM see notes by Prof. Robert A. Johnson
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University of Virginia, MSE 4270/6270: Introduction to Atomistic Simulations, Leonid Zhigilei Stillinger – Weber potential for silicon The first term in this expression has a Lennard – Jones form, the second term is a cutoff function that smoothly terminates the potential at a distance r c . The three – body part of the potential is given as Stillinger - Weber potential is one of the first potentials for diamond lattices (e.g. Si, GaAs,
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This note was uploaded on 02/14/2012 for the course MSE 4270 taught by Professor Zhigilei during the Fall '11 term at UVA.

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Potential_Part_5 - Embedded-atom and related methods for...

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