U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Search Publications by: Eric J. Cockayne (Fed)

Search Title, Abstract, Conference, Citation, Keyword or Author
Displaying 101 - 125 of 143

Energetics of Li Atom Displacements in K1-xLixTa03: First-Principles Calculations

July 1, 2003
Author(s)
S A. Prosandeev, Eric J. Cockayne, Benjamin P. Burton
K 1-xLi xTaO 3 (KLT) solid solutions exhibit a variety of interesting physical phenomena related to large local displacements of Li-ions from ideal perovskite A-site positions. First-principles calculations for KLT supercells were used to investigate these

First Principles Studies of KnbO 3 , KtaO 3 and LiTaO 3 Solid Solutions

August 1, 2002
Author(s)
S A. Prosandeev, Eric J. Cockayne, Benjamin P. Burton
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 displacements

Total-Energy-Based Structure Prediction for Decagonal Al-Ni-Co

February 11, 2002
Author(s)
M Mihalkovic, I Al-Lehyani, Eric J. Cockayne, C L. Henley, N Moghadam, J A. Moriarty, Yijun Wang, M Widom
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 Monte

Effective Hamiltonian Study of PZT 95/5

January 21, 2002
Author(s)
K Leung, Eric J. Cockayne, A F. Wright
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 orthorhombic

Unexpected Ground State Structures in Relaxor Ferroelectrics

January 1, 2002
Author(s)
Benjamin P. Burton, Eric J. Cockayne
Cluster expansion Hamiltonians derived from pseudopotential total energies were used to predict ground-state (GS) cation configurations for some A(B^{3+}1⁄2B'^{5+}1⁄2)O3, A(B^{2+}{1/3}B'^{5+}{2/3})O3 , and [A^{1+}1⁄2A'^{3+}1⁄2]BO3 perovskites. Predicted GS

Temperature-Dependent Behavior of PbSc 1/2 Nb 1/2 O 3 From First Principles

July 1, 2001
Author(s)
Eric J. Cockayne, Benjamin P. Burton, L Bellaiche
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 appropriate

Prediction of the [Na 1/2 Bi 1/2 ] TiO 3 Ground State

February 1, 2001
Author(s)
Benjamin P. Burton, Eric J. Cockayne
The Vienna Ab-initio Simulation Package (VASP) was used to perform fully relaced, planeware psudopotential calculations of formation energies (δE V ASP) for a large number of ordered supercells in the perovskite based system NaTiO 3 - BiTiO 3, including 36

Abstracts for the MSEL Assessment Panel, March 2001

January 26, 2001
Author(s)
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. Han, Haonan Wang, William E. Wallace, Daniel A. Fischer, K Efimenko, Wen-Li Wu, Jan Genzer, Joseph C. Woicik, Thomas H. Gnaeupel-Herold, Henry J. Prask, Charles F. Majkrzak, Norman F. Berk, John G. Barker, Charles J. Glinka, Eric K. Lin, Ward L. Johnson, Paul R. Heyliger, David T. 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
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.