Symposium E-4: Modeling and Characterizing the Mechanics of Boundaries in Materials

(Mechanics in Materials Science)

Symposium Organizers:

Charles Wojnar, Missouri University of Science and Technology
wojnarc@mst.edu

Brandon Runnels, University of Colorado Colorado Springs

(Mechanics in Materials Science)

Symposium Organizers:

Charles Wojnar, Missouri University of Science and Technology
wojnarc@mst.edu

Brandon Runnels, University of Colorado Colorado Springs
brunnels@uccs.edu

Irene Beyerlein, Los Alamos National Laboratory
irene@lanl.gov

Symposium Technical Description

Boundaries in materials can be separated into various categories: grain boundaries, twinning boundaries, phase transformations, ferroelectric domain walls, and magnetic domain boundaries. The character of these boundaries in materials determines their overall physical properties, e.g. stiffness, strength, plasticity, dielectric constant, piezoelectric constant, coercive field, and magnetic susceptibility. Moreover, the mobility of such boundaries influences their evolution over time, which results in changes in the aforementioned properties. Understanding the influence of boundaries in materials is important in many technological applications including structural materials, electronic materials, and magnetic devices. Therefore accurately predicting boundary character and evolution in materials is important for their exploitation in technological applications. This symposium invites abstract submission on topics related to improving our understanding of the influence of boundaries in materials on overall properties within the following categories (including theoretical, computational, and experimental approaches):

1. Modeling grain boundary anisotropy of energy and mobility in metals and ceramics
2. Computational modeling of grain boundaries in microstructure (using, e.g., atomistic, dislocation dynamics, or phase field methods)
3. Experimental characterization of grain boundary evolution during high temperature processes such as sintering
4. Improving our understanding of the effect of boundaries on material properties
5. Interactions of boundaries with defects
6. Modeling domain walls in ferroelectrics (using, e.g., phase field methods, continuum mechanics, or atomistics)
7. Experimental observation of ferroelectric domain walls using, e.g., scanning probe microscopy
8. Understanding the evolution of magnetic domains (using, e.g., phase field methods or continuum mechanics)

Technical Program

Monday | M1 10:00am-11:40am

E4-1: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 1311 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

10:00 am Analysis of plastic anisotropy in nanotwinned copper by a statistical dislocation activation model (Invited)

Caizhi Zhou, Rui Yuan, Irene Beyerlein

10:20 am History-independent fatigue response of nanotwinned metals governed by correlated necklace dislocations

Haofei Zhou, Huajian Gao

10:40 am Temperature triggered stress-driven plasticity and hardening in nanotwinned materials

Seyedeh Mohadeseh Taheri Mousavi, Haofei Zhou, Guijin Zhou, Huajian Gao

11:00 am Crystal size and temperature effects on the transformation in deformation modes in twin oriented Mg single crystals

Gi-Dong Sim, Kelvin Y. Xie, Kevin J. Hemker, Jaafar A. El-Awady

11:20 am The twinning genome: towards a systematic framework for predicting twinning in materials

Dingyi Sun, Mauricio Ponga, Kaushik Bhattacharya, Michael Ortiz

Monday | M2 13:00pm-14:40pm

E4-2: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 1311 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

13:00 pm Ferroelectric domain wall dynamics under high power drive conditions (Invited)

Geoff Brennecka

13:20 pm Ferroelectric generators and electro-thermomechanical coupling in shock environments

Vinamra Agrawal, Kaushik Bhattacharya

13:40 pm Influence of electric field-induced ferroelectric domain wall motion on mechanical damping

Will K. Hays, Charles Wojnar

14:00 pm Hysteretic responses of max-phases at room temperature: modeling and experiment

Anastasia Muliana, Berenice Kramer, Junwei Xing, Miladin Radovic

Monday | M3 15:00pm-16:40pm

E4-3: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 1311 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

15:00 pm Understanding and exploiting structure-property relationships of grain boundaries and interfaces for materials design (Invited)

Mark A. Tschopp

15:20 pm Atomic-scale studies of defect interactions with homo- and heterophase interfaces (Invited)

Enrique Martinez

15:40 pm Entropic interactions between fluctuating twin boundaries

Yashashree Kulkarni, Dengke Chen

16:00 pm Mobility of grain boundaries with defects via atomistic modeling

Dengke Chen, Yashashree Kulkarni

16:20 pm Fully-nonlocal 3D quasicontinuum modeling of defect interactions with grain boundaries

Ishan Tembhekar, Dennis Kochmann

Tuesday | T1 10:00am-11:40am

E4-4: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 1311 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

10:00 am Exhaustive enumeration of solutions to the quantized Frank-Bilby equation in cubic bicrystals (Invited)

Ali Sangghale

10:20 am

Quantification of dislocation behavior and deformation twinning at high strain rates (Invited)

Mitra Taheri, Asher Leff, Christopher Barr, Shang-Hao Huang, Evan Kahl, Logan Shanahan, J.P. Lui, Y. Zhang, Leslie Lamberson

10:40 am Modeling and simulation of grain boundary anisotropy-driven mechanics in fcc and bcc materials

Brandon Runnels

 

11:00 am Quantifying the dislocation emission process from canocrystalline grain boundaries with continuum-equivalent traction fields

Ruizhi Li, Huck Beng Chew

11:20 am Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene

Laurent Guin, Jean Raphanel, Jeffrey W. Kysar

 

Tuesday | T2 13:00pm-14:40pm

E4-5: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 1311 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

13:00 pm Thermomechanics of evolving interfaces within phase field approach (Invited)

Valery Levitas

13:20 pm A new phase-field model for dynamic recrystallization and modeling of tribo-layer formation

Dibakar Datta

13:40 pm Phase field crystal model for generation of grain boundary in graphene with arbitrary tilt angle

Jiaoyan Li

14:00 pm Deformation mechanics of cu-ag nanoscale multilayered metals

Ruizhi Li, Huck Beng Chew

14:20 pm Atomistic simulation algorithm for studying dislocation glide loops’ grain boundary interactions in Al

Khanh Q Dang, Laurent Capolungo, Douglas Spearot

 

brunnels@uccs.edu

Irene Beyerlein, Los Alamos National Laboratory
irene@lanl.gov

Symposium Technical Description

Boundaries in materials can be separated into various categories: grain boundaries, twinning boundaries, phase transformations, ferroelectric domain walls, and magnetic domain boundaries. The character of these boundaries in materials determines their overall physical properties, e.g. stiffness, strength, plasticity, dielectric constant, piezoelectric constant, coercive field, and magnetic susceptibility. Moreover, the mobility of such boundaries influences their evolution over time, which results in changes in the aforementioned properties. Understanding the influence of boundaries in materials is important in many technological applications including structural materials, electronic materials, and magnetic devices. Therefore accurately predicting boundary character and evolution in materials is important for their exploitation in technological applications. This symposium invites abstract submission on topics related to improving our understanding of the influence of boundaries in materials on overall properties within the following categories (including theoretical, computational, and experimental approaches):

1. Modeling grain boundary anisotropy of energy and mobility in metals and ceramics
2. Computational modeling of grain boundaries in microstructure (using, e.g., atomistic, dislocation dynamics, or phase field methods)
3. Experimental characterization of grain boundary evolution during high temperature processes such as sintering
4. Improving our understanding of the effect of boundaries on material properties
5. Interactions of boundaries with defects
6. Modeling domain walls in ferroelectrics (using, e.g., phase field methods, continuum mechanics, or atomistics)
7. Experimental observation of ferroelectric domain walls using, e.g., scanning probe microscopy
8. Understanding the evolution of magnetic domains (using, e.g., phase field methods or continuum mechanics)

Technical Program

Monday | M1 10:00am-11:40am

E4-1: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 20 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

10:00 am Analysis of plastic anisotropy in nanotwinned copper by a statistical dislocation activation model (Invited)

Caizhi Zhou, Rui Yuan, Irene Beyerlein

10:20 am History-independent fatigue response of nanotwinned metals governed by correlated necklace dislocations

Haofei Zhou, Huajian Gao

10:40 am Temperature triggered stress-driven plasticity and hardening in nanotwinned materials

Seyedeh Mohadeseh Taheri Mousavi, Haofei Zhou, Guijin Zhou, Huajian Gao

11:00 am Crystal size and temperature effects on the transformation in deformation modes in twin oriented Mg single crystals

Gi-Dong Sim, Kelvin Y. Xie, Kevin J. Hemker, Jaafar A. El-Awady

11:20 am The twinning genome: towards a systematic framework for predicting twinning in materials

Dingyi Sun, Mauricio Ponga, Kaushik Bhattacharya, Michael Ortiz

Monday | M2 13:00pm-14:40pm

E4-2: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 20 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

13:00 pm Ferroelectric domain wall dynamics under high power drive conditions (Invited)

Geoff Brennecka

13:20 pm Ferroelectric generators and electro-thermomechanical coupling in shock environments

Vinamra Agrawal, Kaushik Bhattacharya

13:40 pm Influence of electric field-induced ferroelectric domain wall motion on mechanical damping

Will K. Hays, Charles Wojnar

14:00 pm Hysteretic responses of max-phases at room temperature: modeling and experiment

Anastasia Muliana, Berenice Kramer, Junwei Xing, Miladin Radovic

Monday | M3 15:00pm-16:40pm

E4-3: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 20 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

15:00 pm Understanding and exploiting structure-property relationships of grain boundaries and interfaces for materials design (Invited)

Mark A. Tschopp

15:20 pm Atomic-scale studies of defect interactions with homo- and heterophase interfaces (Invited)

Enrique Martinez

15:40 pm Entropic interactions between fluctuating twin boundaries

Yashashree Kulkarni, Dengke Chen

16:00 pm Mobility of grain boundaries with defects via atomistic modeling

Dengke Chen, Yashashree Kulkarni

16:20 pm Fully-nonlocal 3D quasicontinuum modeling of defect interactions with grain boundaries

Ishan Tembhekar, Dennis Kochmann

Tuesday | T1 10:00am-11:40am 

E4-4: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 20 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E: Mechanics in Materials Science

10:00 am Exhaustive enumeration of solutions to the quantized Frank-Bilby equation in cubic bicrystals (Invited)

Ali Sangghale

10:20 am

Quantification of dislocation behavior and deformation twinning at high strain rates (Invited)

Mitra Taheri, Asher Leff, Christopher Barr, Shang-Hao Huang, Evan Kahl, Logan Shanahan, J.P. Lui, Y. Zhang, Leslie Lamberson

10:40 am Modeling and simulation of grain boundary anisotropy-driven mechanics in fcc and bcc materials

Brandon Runnels

 

11:00 am Quantifying the dislocation emission process from canocrystalline grain boundaries with continuum-equivalent traction fields

Ruizhi Li, Huck Beng Chew

11:20 am Atomistically derived cohesive zone model of intergranular fracture in polycrystalline graphene

Laurent Guin, Jean Raphanel, Jeffrey W. Kysar

 

Tuesday | T2 13:00pm-14:40pm

E4-5: Modeling and Characterizing the Mechanics of Boundaries in Materials
Room 20 Session Chair: Charles Wojnar, Brandon Runnels, Irene Beyerlein  

Track E:   Mechanics in Materials Science

13:00 pm Thermomechanics of evolving interfaces within phase field approach (Invited)

Valery Levitas

13:20 pm A new phase-field model for dynamic recrystallization and modeling of tribo-layer formation

Dibakar Datta

13:40 pm Phase field crystal model for generation of grain boundary in graphene with arbitrary tilt angle

Jiaoyan Li

14:00 pm Deformation mechanics of cu-ag nanoscale multilayered metals

Ruizhi Li, Huck Beng Chew

14:20 pm Atomistic simulation algorithm for studying dislocation glide loops’ grain boundary interactions in Al

Khanh Q Dang, Laurent Capolungo, Douglas Spearot