Publications

Displaying 1 - 25 of 43

Ferroics: Magnetic-Compass Lattice and Optical Phonon Dispersions of Dipolar Crystals

October 12, 2021

Author(s)

Takeshi Nishimatsu, U Waghmare, Yoshiyuki Kawazoe, Benjamin P. Burton, Kazutaka Nagao, N. Saito

We report a simple safe and attractive pedagogic demonstration with magnetic compasses that facilitates an intuitive understanding of the concept that ferromagnetism and ferroelectricity do not result from dipole-dipole interactions alone. Phonon

The Polar Nano Regions Relaxor Transition in Pb(Sub 10x) (Sc(sub 1/2) O(sub 30x); X - buolk concentration of nearest neighbor [Pb - O] divacancies

March 11, 2019

Author(s)

Benjamin P. Burton, Daniel B. Gopman, Gunay Dogan, Eric J. Cockayne

In previous work, molecular dynamics simulations based on a rst-principles-derived eective Hamiltonian for Pb1XpSc1 {2qO3X (PSN), with nearest-neighbor Pb-O divacancy pairs, was used to calculate X_[Pb-O] vs. T, phase diagrams for PSN with: Ideal rock-salt

Electric field induced phase transition in vertical MoTe2 and Mo1-xWxTe2 based RRAM devices

December 10, 2018

Author(s)

Feng Zhang, Sergiy Krylyuk, Huairuo Zhang, Cory A. Milligan, Dmitry Y. Zemlyanov, Leonid A. Bendersky, Albert Davydov, Joerg Appenzeller, Benjamin P. Burton, Yugi Zhu

Transition metal dichalcogenides have attracted attention as potential building blocks for various electronic applications due to their atomically thin nature and polymorphism. Here, we report an electric-field-induced structural transition from a 2H

Simulation of PNR-PNR Correlations in Pb(Sc 1/2 Nb 1/2 )O 3 ; Support/Implications for the Spherical Random Bond Random Field Model

February 19, 2017

Author(s)

Benjamin P. Burton, Eric J. Cockayne, U Waghmare

First principles based molecular dynamics simulations were performed on a 40^3^ unit cell system of stoichiometry Pb(Sc 1/2Nb 1/2)O 3 (PSN). To imitate a realistic relaxor ferroelectric texture, the chemical microstructure was subdivided into 80 regions of

First-principles phase diagram calculations for the carbonate quasibinary systems CaCO(sub3)-ZnCO(sub3), CdCO(sub3)-ZnCO(Sub3), CaCO(sub3)-CdCO(sub3) and MgCO(Sub3)-ZnCO(sub3)

December 2, 2016

Author(s)

Z.T.Y. Liu, Benjamin P. Burton, S. V. Khare, P. Sarin

Quasibinary solid solutions of calcite-structure carbonate minerals play an important role in rock formation. We have investigated solid solutions with cations such as Ca, Cd, Mg and Zn by performing first-principles phase diagram calculations for Ca1

First-principles phase diagram calculations for the rocksalt-structure quasibinary systems TiN-ZrN, TiN-HfN and ZrN-HfN

December 2, 2016

Author(s)

Z.T. Liu, Benjamin P. Burton, S. V. Khare, D. Gall

We have studied the phase equilibria of three ceramic quasibinary systems Ti(sub 1-x)Zr(sub x)N, Ti(sub 1-x)Hf(sub x)N and Zr(sub 1-x)Hf(Sub x)N (0 less x less 1) with density functional theory, cluster expansion and Monte Carlo simulations. We predict the

Prediction of entropy stabilized incommensurate phases at X = 0.46, in the system (1-X)-MoS(Sub2)-(X)-MoTe(Sub2)

October 21, 2016

Author(s)

Benjamin P. Burton, Arunima Singh

A first principles phase diagram calculation, that included van der Waals interactions, was performed for the system (1-X)MoS2-(X)MoTe2. Surprisingly, the predicted phase diagram has at least two ordered solid-solution phases, at X = 0.46, even though all

Order-Disorder and Phase Separation

October 28, 2015

Author(s)

Benjamin P. Burton

Order-disorder and phase separation in condensed solutions of two or more components are similar processes that are typically driven by energetics of opposite sign. The components may be: different atomic species in alloys or solid solutions; atoms and

Magnetic mean-field modeling of solid solutions: Theoretical foundations with application to the hematite-ilmenite system

August 17, 2015

Author(s)

Karl Fabian, V P. Shcherbakov, S. McEnroe, P. Robinson, Benjamin P. Burton

By rigorously deriving A spatially averaged mean-ﬁeld model for fully or partially ordered members of the ilmenite-hematite solid solution series is rigorously derived from the Heisen-berg Hamiltonian by ﬁrst assuming no temporal correlation of atomic

First Principles Phase Diagram Calculations for the Octahedral-Interstitial System ZrO(sub x), 0 less or greater X less or greater 0.5

November 27, 2012

Author(s)

Benjamin P. Burton, A Van de Walle

First principles based phase diagram calculations were performed for the octahedral-interstitial solid solution system $\alpha ZrO_{X}$~ $0 \leq X \leq 1/2$ ($\alpha Zr[~~]_{1-X}O_{X}$; [~~]=Vacancy). The cluster expansion method was used to do a ground

First-principles phase diagram calculations for the HfC-TiC, ZrC-TiC and HfC-ZrC solid solutions

December 10, 2009

Author(s)

Benjamin P. Burton, G. Steinle-Neumann, A, van de Walle

We report first principles phase diagram calculations for the quasibinary systems HfC-TiC, TiC-ZrC and HfC-ZrC. Plane-wave pseudopotential methods were used to compute formation energies for superstructures of various bulk compositions, which were used as

High efficiency of natural lamellar remanent magnetisation in single grains of ilmeno-hematite calculated using Mossbauer spectroscopy

October 30, 2009

Author(s)

Benjamin P. Burton, S. McEnroe, C. McCammon, P. Robinson

Single grains of ilmeno-hematite (titanohematite with ferri-ilmenite exsolution lamellae) approximately 250 µm in diameter were taken from Mid-Proterozoic metamorphic rocks in southwest Sweden and the Adirondack Mountains, USA, and were studied at room

The Effect of Nearest Neighbor [Pb-O] Divacancy Pairs on the Ferroelectric-Relaxor Transition in Nano-Ordered Pb(Sc1/2Nb1/2)O3

April 1, 2008

Author(s)

Benjamin P. Burton, Silvia Tinte, Eric J. Cockayne, U V. Waghmare

First Principles Phase Diagram Calculations for the Systems NaNbO3-KNbO3: Can Spinodal Decomposition Generate Relaxor Ferroelectricity?

August 1, 2007

Author(s)

Benjamin P. Burton, Takeshi Nishimatsu

Activity-composition relations in the system CaCO3-MgCO3 predicted from static structure energy calculations and Monte Carlo simulations

February 15, 2007

Author(s)

V L. Vinograd, Benjamin P. Burton, John D. Gale, N L. Allan, B Winkler

Effects of Vacancies on Properties of Relaxor Ferroelectrics: A First-Principles Study

February 13, 2007

Author(s)

L Bellaiche, Jorge Iniguez, Eric J. Cockayne, Benjamin P. Burton

A first-principles-based model is developed to investigate the influence of lead vacancies on the properties of relaxor ferroelectric Pb(Sc1/2Nb1/2)O3 (PSN). Lead vacancies generate large, inhomogeneous, electric fields that reduce barriers between energy

Effects of Vacancies on the Properties of Disordered Ferroelectrics: A First-Principles Study

January 1, 2007

Author(s)

L Bellaiche, Jorge Iniguez, Eric J. Cockayne, Benjamin P. Burton

First Principles Phase Diagram Calculations for the Wurtzite-Structure Systems A1N-GaN, A1N-InN and GAN-InN

December 1, 2006

Author(s)

Benjamin P. Burton, A Walle, Ursula R. Kattner

First Principles Phase Diagram Calculations for the Wurtzite-Structure Systems AlN-GaN, AlN-InN and GaN-InN

December 1, 2006

Author(s)

A Van de Walle, Benjamin P. Burton, Ursula R. Kattner

Because of their wide direct band-gaps, and excellent mechanical properties [1], wurtzite structure AlN (6.28 eV, [2]), GaN (3.5 eV, [3]) and InN (1.89 eV [4], 0.7 eV [5]) are widely used as components of light emitting diodes. Alloying, is used to tune

Origin of the Relaxtor State in Pb(BxB'1-x)O3 Perovskites

September 29, 2006

Author(s)

Silvia Tinte, Benjamin P. Burton, Eric J. Cockayne, U V. Waghmare

First Principles Based Simulations of Relaxor Ferroelectrics

February 1, 2006

Author(s)

Benjamin P. Burton, Eric J. Cockayne, Silvia Tinte, U V. Waghmare

First Principles Phase Diagram Calculations for the System NaCl-KCL: the role of excess vibrational entropy

January 31, 2006

Author(s)

Benjamin P. Burton, A Walle

First Principles Based Simulations of Relaxor Ferroelectrics

January 16, 2006

Author(s)

Benjamin P. Burton, Eric J. Cockayne, Silvia Tinte, U Waghmare

The phenomenology of Pb(B,B$ {\prime}$)O$_{3}$, perovskite based relaxor ferroelectrics is reviewed, with emphasis on the relationship between chemical short-range order and the formation of polar nanoregions in the temperature range between the freezing

First Principles Phase Diagram Calculations for the System NaCl-KCL: The Role of Excess Vibrational Entropy

January 16, 2006

Author(s)

Benjamin P. Burton, A Van de Walle

First principles phase diagram calculations were performed for the system NaCl-KCL. Planewave pseudopotential calculations of formation energies were used as a basis for fitting cluster expansion Hamiltonians, both with-and without an approximation for the

Chemical, Magnetic and Charge Ordering in the System Hematite-Ilmenite, Fe2O3-FeTiO3

January 17, 2005

Author(s)

Benjamin P. Burton, Anne M. Chaka, D J. Singh

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