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Modeling structural and mechanical properties of intermetallic compounds and alloys requires detailed knowledge of their interatomic interactions. The first two papers of this series @Phys. Rev. B 56, 7905 ~1997!; 58, 8967 ~1998!# derived first-principles interatomic potentials for transition-metal ~TM! aluminides using generalized pseudopotential theory… (More)

- Ibrahim H. Al-Lehyani, John M. A. Grime, Matthew Bano, Kim McKelvey, Michael P. Allen
- J. Comput. Physics
- 2013

We use Dissipative Particle Dynamics simulations, combined with parallel tempering and umbrella sampling, to investigate the potential of mean force between model transmembrane peptides in the various phases of a lipid bilayer, including the low-temperature gel phase. The observed oscillations in the effective interaction between peptides are consistent… (More)

A tile Hamiltonian (TH) replaces the actual atomic interactions in a quasicrystal with effective interactions between and within tiles. We study Al-Co-Ni and Al-Co-Cu decagonal quasicrystals described as decorated Hexagon-Boat-Star (HBS) tiles using ab-initio methods. A dominant term in the TH counts the number of H, B and S tiles, favoring tilings of H and… (More)

The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminumrich systems treated at the pair-potential level, one practical limitation is a transition-metal over-binding that creates an unrealistic… (More)

We perform ab initio total energy calculations for approximants to a model of decagonal Al–Co–Cu. These calculations support previously proposed chemical ordering of Co and Cu atoms along tile edges. Preferred arrow orientations are identified and shown to obey a subset of the single-arrow Penrose matching rules. © 2000 Elsevier Science B.V. All rights… (More)

A tile Hamiltonian (TH) replaces the actual atomic interactions in a quasicrystal with effective interactions between and within tiles. We studied Al-Co-Cu decagonal quasicrystals described as decorated Hexagon-Boat-Star (HBS) tiles using ab-initio methods. The dominant term in the TH counts the number of H, B and S tiles. Phason flips that replace an HS… (More)

- M Widom, I Al-Lehyani
- 1997

Reptation governs motion of long polymers through a confining environment. Slack enters at the ends and diffuses along the polymer as stored length. The rate at which stored length diffuses limits the speed at which the chain can drift. This paper relates the rate of stored length diffusion to the conformation of the tube within which the polymer is… (More)

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