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You searched on: Author: eric cockayne

Displaying records 31 to 40 of 51 records.
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31. Ferroelectric Phase Transitions in Nano-Scale Chemically Ordered PbSc^d0.5^Nb^d0.5^O^d3^ Using a First-Principles Model Hamiltonian
Published: 7/1/2003
Authors: U Waghmare, Eric J Cockayne, Benjamin P Burton
Abstract: fects of chemical order, disorder, short range order, and anti-phase boundaries on phase transitions and dielectric properties of PBSc^d1/2^Nb^d1/2^O^d3^ are studied through molecular dynamics simulations of a FP model. Simulations of large systems ...

32. Properties of K^d1-x^Li^dx^TaO^d3^ Solid Solutions; First-Principles Computations and Comparison with Experiments
Published: 11/1/2002
Authors: S A Prosandeev, Eric J Cockayne, Benjamin P Burton, V Trepakov, S Kapphan, M Savinov, L Jastrabik
Abstract: Experiments on K(0.957)Li(0.043)TaO(3) samples indicate two different relaxation processes (p and p/2). First-principles computations clarify the nature of these relaxations and yield good agreement with experiment.

33. First Principles Studies of KnbO^d3^, KtaO^d3^ and LiTaO^d3^ Solid Solutions
Published: 8/1/2002
Authors: S A Prosandeev, Eric J Cockayne, Benjamin P Burton
Abstract: KTaO3-based solid solutions exhibit a variety of interesting physical phenomena. To better understand these phenomena, we performed first-principles calculations on [K1-x,Lix]TaO3 (KLT) and K[Ta1-xNbx]O3 (KTN) supercells. Our results show Li displa ...

34. Total-Energy-Based Structure Prediction for Decagonal Al-Ni-Co
Published: 2/11/2002
Authors: M Mihalkovic, I Al-Lehyani, Eric J Cockayne, C L Henley, N Moghadam, J A Moriarty, Yijun Wang, M Widom
Abstract: Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of both experimental structure determination and theoretical structural prediction. Here we employ total energy calculations and M ...

35. Effective Hamiltonian Study of PZT 95/5
Published: 1/21/2002
Authors: K Leung, Eric J Cockayne, A F Wright
Abstract: An effective Hamiltonian is constructed for PbZr0.95Ti0.05O3. It is parameterized using ab initio results computed in the virtual crystal approximation. The phase diagram depends sensitively on the energetic competition between the stable orthorhomb ...

36. Temperature Dependence of Infrared-Active Phonons in CaTiO^d3^: A Combined Spectroscopic and First-Principles Study
Published: 1/21/2002
Authors: V Zelezny, J Petzelt, M F Limonov, D Usvyat, A A Volkov, Eric J Cockayne
Abstract: Spectroscopic studies involving dielectric, submillimeter, infrared and Raman measurements were performed on a CaTiO3 single crystal, covering a broad spectral range (static to 10 THz) at temperatures from 6 to 300 K. The results show mode softening ...

37. Unexpected Ground State Structures in Relaxor Ferroelectrics
Published: 1/1/2002
Authors: Benjamin P Burton, Eric J Cockayne
Abstract: Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A(B^{3+}{1/2}B'^{5+}{1/2})O3, A(B^{2+}{1/3}B'^{5+}{2/3})O3 , and [A^{1+}{1/2}A'^{3+}{1/2}]BO3 perovskite ...

38. Temperature-Dependent Behavior of PbSc^d1/2^Nb^d1/2^O^d3^ From First Principles
Published: 7/1/2001
Authors: Eric J Cockayne, Benjamin P Burton, L Bellaiche
Abstract: We study the ferroelectric phase transition in PbSc1/2Nb1/2O3 (PSN) using a first-principles effective Hamiltonian approach. Results for PSN with NaCl-type ordering of Sc and Nb on the B sites shows that a Pb-centered effective Hamiltonian is approp ...

39. Prediction of the [Na^d1/2^Bi^d1/2^] TiO^d3^ Ground State
Published: 2/1/2001
Authors: Benjamin P Burton, Eric J Cockayne
Abstract: The Vienna Ab-initio Simulation Package (VASP) was used to perform fully relaced, planeware psudopotential calculations of formation energies ({delta}E^dV^ ^dASP^) for a large number of ordered supercells in the perovskite based system NaTiO^d3^ - Bi ...

40. Abstracts for the MSEL Assessment Panel, March 2001
Published: 1/26/2001
Authors: Leslie E Smith, Alamgir Karim, Leonid A Bendersky, C Lu, J J Scott, Ichiro Takeuchi, Kathleen M. Flynn, Vinod K Tewary, Davor Balzar, G A Alers, Stephen E Russek, Charles C. Dr. Han, Haonan Wang, William E Wallace III, Daniel A Fischer, K Efimenko, Wen-Li Wu, Jan Genzer, Joseph C Woicik, Thomas H Gnaupel-Herold, Henry Joseph Prask, Charles F. Majkrzak, Norman F. Berk, John Barker, Charles Joseph Glinka, Eric K Lin, Ward L Johnson, Paul R Heyliger, David Thomas Read, R R Keller, J Blendell, Grady S White, Lin-Sien H Lum, Eric J Cockayne, Igor Levin, C E Johnson, Maureen E Williams, Gery R Stafford, William J Boettinger, Kil Won Moon, Daniel Josell, Daniel Wheeler, Thomas P Moffat, W H Huber, Lee J Richter, Clayton S. Yang, Robert D Shull, R A. Fry, Robert D McMichael, William F. Egelhoff Jr., Ursula R Kattner, James A Warren, Jonathan E Guyer, Steven P Mates, Stephen D Ridder, Frank S. Biancaniello, D Basak, Jon C Geist, Kalman D Migler
Abstract: Abstracts relating to research and development in the NIST Materials Science and Engineering Laboratory (MSEL) are presented for a poster session to be presented to the 2001 MSEL Assessment Panel.

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