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Author: eric cockayne

Displaying records 41 to 49.
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41. Ab-Initio Energetics of Transition Metal Ordering in Decagonal Al-Co-Cu
Published: 1/21/2000
Authors: M Widom, I Al-Lehyani, Yijun Wang, Eric J Cockayne
Abstract: We perform ab-initio total energy calculations for approximants to a model of decagonal A1CoCu. These calculations support previously proposed chemical ordering of Co and Cu atoms along tile edges. Preferred arrow orientations are identified and sho ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850350

42. Generation of Quasicrystals Via a Single Cluster
Published: 1/21/2000
Author: Eric J Cockayne
Abstract: We present a columnar cluster with 46 atoms per repeat distance which forces a quasicrystal when space is filled by interpenetrating copies of itself. The atomic positions in the resultant quasicrystal are remarkably similar to those in models for r ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850335

43. Pressure Dependence of Instabilities in Perovskite PbZrO^d3^
Published: 1/21/2000
Authors: Eric J Cockayne, K M Rabe
Abstract: We have computed the frequencies of selected normal modes in perovskite PbZrO^d3^ (PZ) as a function of lattice parameter using local density functional theory variational linear response. The most significant instabilities that freeze in to give th ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850285

44. Combined EXAFS and First-Principles Theory Study of Pb^d1-x^Ge^dx^Te
Published: 12/1/1999
Authors: Bruce D Ravel, Eric J Cockayne, E Newville, K M Rabe
Abstract: The narrow band-gap semiconductor Pb^d1-x^Ge^dx^Te has a low-temperature ferroelectric rhombohedral phase whose average structure is a distorted rocksalt structure. We have measured the Extended X-Ray-Absorption Fine-Structure (EXAFS) spectra of Pb^ ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850304

45. Why Pb(B,B')O^d3^ Perovskites Disorder at Lower Temperatures than Ba(B,B')O^d3^ Perovskites
Published: 11/1/1999
Authors: Benjamin P Burton, Eric J Cockayne
Abstract: Fully relaxed, planewave pseudopotential calculations of total energies were performed for three ordered perovskite related supercells in each of the eight different stoichiometries of A(B^d1/3^B'^d2/3^)O^d3^; A=Pb, Ba and B=Zn, Mg and B' = Nb, Ta; a ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850295

46. The Local Structure of Ferroelectric Pb^d1-x^Ge^dx^Te
Published: 5/1/1999
Authors: Bruce D Ravel, Eric J Cockayne, K M Rabe
Abstract: The narrow band-gap semiconductor Pb_{1-x}Ge_xTe has a low-temperature ferroelectric rhombohedral phase whose average structure is a distorted rock salt structure. We have measured the Extended X-ray-Absorption Fine-Structure spectra of Pb_{1-x}Ge_x ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850297

47. Stable Quasicrystalline Sphere Packing
Published: 3/1/1999
Authors: Eric J Cockayne, M Mihalkovic
Abstract: Wills (1990, J. Phys., Paris 51, 1061), found a method relating certain decagonal disk packings to decagonal sphere packings with high packing fractions. Applying this technique to the decagonal rectangle-triangle tiling generated by inflation, we ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850279

48. First-Principles Effective Hamiltonians for PbZrO^d3^
Published: Date unknown
Author: Eric J Cockayne
Abstract: The phase transformation behavior and physical properties of the technologically important PbZr^d1-x^Ti^dx^O^d3^ (PZT) solid solution series are of great interest. For example, the large piezoelectric response of PZT (x = 0.45) makes this compound su ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850275

49. Simulation of PNR-PNR Correlations in Pb(Sc^d1/2^Nb^d1/2^)O^d3^; Support/Implications for the Spherical Random Bond Random Field Model
Published: Date unknown
Authors: Benjamin P Burton, Eric J Cockayne, U Waghmare
Abstract: First principles based molecular dynamics simulations were performed on a 40^3^ unit cell system of stoichiometry Pb(Sc^d1/2^Nb^d1/2^)O^d3^ (PSN). To imitate a realistic relaxor ferroelectric texture, the chemical microstructure was subdivided into ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=850839



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