Frenkel pairs cause elastic softening in zirconia: theory and experiments

Kathiria, Rushi; Wolf, Dietrich E.; Raj, Rishi; Jongmanns, Malte

doi:10.1088/1367-2630/abf704

Frenkel pairs cause elastic softening in zirconia: theory and experiments

Journal Article · 01 May 2021 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/abf704· OSTI ID:1849760

^[1]; Wolf, Dietrich E.; Raj, Rishi; Jongmanns, Malte

OSTI

Abstract

Recent results from molecular dynamics simulations have shown that significant concentrations of Frenkel pairs can be introduced by the proliferation of phonons lying at the edge of the Brillouin zone and when above the Debye temperature. Following the work of Granato (2014Eur. Phys. J. B8718) we extend those calculations to the influence of Frenkels on the elastic modulus. Significant softening is predicted which is confirmed byin situmeasurements of the elastic modulus during flash. Frenkel pairs have been proposed to play a central role in the flash phenomena.

Research Organization:: Univ. of Colorado, Boulder, CO (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-07ER46403;

OSTI ID:: 1849760

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Journal Issue: 5 Vol. 23; ISSN 1367-2630

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

References (23)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Internal friction in metals Nowick, A. S. Progress in Metal Physics, Vol. 4 https://doi.org/10.1016/0502-8205(53)90014-8	journal	January 1953
Current-rate flash sintering of gadolinium doped ceria: Microstructure and Defect generation Mishra, Tarini Prasad; Neto, Rubens Roberto Ingraci; Raj, Rishi Acta Materialia, Vol. 189 https://doi.org/10.1016/j.actamat.2020.02.036	journal	May 2020
Force field for realistic molecular dynamics simulations of ZrO 2 growth Houska, Jiri Computational Materials Science, Vol. 111 https://doi.org/10.1016/j.commatsci.2015.09.025	journal	January 2016
Joule heating during flash-sintering Raj, Rishi Journal of the European Ceramic Society, Vol. 32, Issue 10 https://doi.org/10.1016/j.jeurceramsoc.2012.02.030	journal	August 2012
Electroluminescence and the measurement of temperature during Stage III of flash sintering experiments Terauds, Kalvis; Lebrun, Jean-Marie; Lee, Hyun-Hwi Journal of the European Ceramic Society, Vol. 35, Issue 11 https://doi.org/10.1016/j.jeurceramsoc.2015.03.040	journal	October 2015
The onset of the flash transition in single crystals of cubic zirconia as a function of electric field and temperature Yadav, D.; Raj, R. Scripta Materialia, Vol. 134 https://doi.org/10.1016/j.scriptamat.2017.02.015	journal	June 2017
On the role of Debye temperature in the onset of flash in three oxides Mishra, Tarini Prasad; Avila, Viviana; Neto, Rubens Roberto Ingraci Scripta Materialia, Vol. 170 https://doi.org/10.1016/j.scriptamat.2019.05.030	journal	September 2019
A smooth particle mesh Ewald method Essmann, Ulrich; Perera, Lalith; Berkowitz, Max L. The Journal of Chemical Physics, Vol. 103, Issue 19 https://doi.org/10.1063/1.470117	journal	November 1995
A Liouville-operator derived measure-preserving integrator for molecular dynamics simulations in the isothermal–isobaric ensemble Tuckerman, Mark E.; Alejandre, José; López-Rendón, Roberto Journal of Physics A: Mathematical and General, Vol. 39, Issue 19 https://doi.org/10.1088/0305-4470/39/19/s18	journal	April 2006
The Elastic Behaviour of a Crystalline Aggregate Hill, R. Proceedings of the Physical Society. Section A, Vol. 65, Issue 5 https://doi.org/10.1088/0370-1298/65/5/307	journal	May 1952
Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool Stukowski, Alexander Modelling and Simulation in Materials Science and Engineering, Vol. 18, Issue 1 https://doi.org/10.1088/0965-0393/18/1/015012	journal	December 2009
Generation of Frenkel defects above the Debye temperature by proliferation of phonons near the Brillouin zone edge Jongmanns, M.; Raj, R.; Wolf, D. E. New Journal of Physics, Vol. 20, Issue 9 https://doi.org/10.1088/1367-2630/aadd5a	journal	September 2018
Crystal structures and elastic properties of superhard Ir N 2 and Ir N 3 from first principles Wu, Zhi-jian; Zhao, Er-jun; Xiang, Hong-ping Physical Review B, Vol. 76, Issue 5 https://doi.org/10.1103/physrevb.76.054115	journal	August 2007
Interstitialcy model for condensed matter states of face-centered-cubic metals Granato, A. V. Physical Review Letters, Vol. 68, Issue 7 https://doi.org/10.1103/physrevlett.68.974	journal	February 1992
Temperature Dependence of Young's Modulus and Internal Friction in Alumina, Silicon Nitride, and Partially Stabilized Zirconia Ceramics Shimada, Masahiko; Matsushita, Ken'ichi; Kuratani, Shusei Journal of the American Ceramic Society, Vol. 67, Issue 2 https://doi.org/10.1111/j.1151-2916.1984.tb09612.x	journal	February 1984
Mechanism of Thermal Transport in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation Schelling, Patrick K.; Phillpot, Simon R. Journal of the American Ceramic Society, Vol. 84, Issue 12 https://doi.org/10.1111/j.1151-2916.2001.tb01127.x	journal	December 2001
Influence of the Field and the Current Limit on Flash Sintering at Isothermal Furnace Temperatures Francis, John S. C.; Raj, Rishi Journal of the American Ceramic Society, Vol. 96, Issue 9 https://doi.org/10.1111/jace.12472	journal	July 2013
In‐situ measurements of lattice expansion related to defect generation during flash sintering Lebrun, J. ‐M.; Hellberg, C. S.; Jha, S. K. Journal of the American Ceramic Society, Vol. 100, Issue 11 https://doi.org/10.1111/jace.15071	journal	July 2017
Two unique measurements related to flash experiments with yttria-stabilized zirconia Yadav, Devinder; Raj, Rishi Journal of the American Ceramic Society, Vol. 100, Issue 12 https://doi.org/10.1111/jace.15114	journal	August 2017
Element‐specific displacements in defect‐enriched TiO ₂ : Indication of a flash sintering mechanism Jongmanns, Malte; Wolf, Dietrich E. Journal of the American Ceramic Society, Vol. 103, Issue 1 https://doi.org/10.1111/jace.16696	journal	July 2019
Interstitialcy theory of simple condensed matter Granato, Andrew V. The European Physical Journal B, Vol. 87, Issue 1 https://doi.org/10.1140/epjb/e2013-41024-1	journal	January 2014
Investigation of Electrochemical, Optical and Thermal Effects during Flash Sintering of 8YSZ Biesuz, Mattia; Pinter, Lorenzo; Saunders, Theo Materials, Vol. 11, Issue 7 https://doi.org/10.3390/ma11071214	journal	July 2018

Similar Records

Acoustic velocities, elasticity, and pressure-induced elastic softening in compressed neodymium

Journal Article · 2021 · Mechanics of Materials · OSTI ID:1850351

Elastic softening and internal friction in La sub 2 minus x Sr sub x CuO sub 4

Journal Article · 1989 · Physical Review, B: Condensed Matter; (USA) · OSTI ID:7224848

Coupling between interfacial charge and mechanical deformation at high temperatures in ceramics. Final report

Technical Report · 2020 · OSTI ID:1595088

Related Subjects

Physics

Frenkel pairs cause elastic softening in zirconia: theory and experiments

Citation Formats

References (23)

Similar Records

Related Subjects