Research highlights of the Strachan Group...Tongtong Shen, Saaketh Desai, Michael N Sakano, Shivam...
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Predictive modeling of materials Research highlights of the Strachan Group . RESEARCH HIGHLIGHTS Overview Design of ultra-low stiffness metals Materials at extreme conditions Polymers & composites Materials for electronic applications • Uncover and characterize the molecular-level mechanisms that govern materials • Contribute to the design and certification of materials • Quantify uncertainties and confidence in the predictions for decision-making DGEBA 33DDS 0 20 40 60 80 100 300 350 400 450 500 550 27 350 400 177 500 277 227 127 T g ( 0 C) T g (K) Conversion (%) Adjusted experimental data 77 Glass transition temperature 0 20 40 60 80 100 0 50 100 150 200 250 Flow stress (MPa) Conversion (%) Cooling rate:10K/200ps Strain rate: 5x10 8 s -1 Present Experimental ultimate strength(static) Flow stress DGEBF/DETDA Chemistry Processing Properties Thermosets and thermoplastics Processing/microstructure of carbon fibers • Li, Medvedev, Lee, Kim, Caruthers, & Strachan, Polymer, 53, 4222-4230 (2012). • Li & Strachan Polymer 97, 456-464 (2016). • Modeling the operation of an electrochemical electro-metallization cell • Uncover mechanisms behind ultra-fast switching Novel memory devices: resistance switching Shock to deflagration transition in high energy density materials • Ultrafast chemical reactions following a shock induced pore collapse • Shed light into the atomistic mechanism of initiation of a detonation • Dynamical hotspots are more reactive than thermal ones, possible indication of non- statistical decomposition Wood, Cherukara, Kober, & Strachan. J. Phys. Chem. C, 119, 22008-22015 (2015). Reeve, Belessiotis-Richards, & Strachan. Nature Commun. 8, 1137 (2017). Onofrio, Guzman, and Strachan, Nanoscale, 8, 14037-14047 (2016). Onofrio, Guzman, and Strachan. Nature Mater. 14, 440–446 (2015). Decomposition and reaction of Polyvinyl Nitrate under shock and thermal loading Islam & Strachan. J. Phys. Chem. C 121.40 (2017): 22452-22464. • Simulations capture the transition from the unreactive to reactive Hugoniots • Disappearance of the NO 2 peaks is indicative to the rapid chemical reactions • One-on-one matching between the simulation and experiment for both threshold shock strength required associated time scales for the decomposition reactions ν NO 2 18GPa C C* Experimental density Kumar et al. , Carbon (2015) Prediction Experiments Simulate processing • Algorithm predicts transverse microstructure and resulting properties • Atomic-scale insight into microstructure evolution and transverse modulus • Free energy landscape engineering: epitaxial combination of a martensitic alloy with a non-martensitic component to enable new properties including ultra-low stiffness Processing • Lowest stiffness metamaterial nanowire shows coexistence of austenite and martensite, with a wide range of stable lattice parameters due to the engineered free energy landscape u p = 0.5 km/s; [001] direction • Two-wave structure • Elastic precursor: low pressure & temperature • Pore collapse wave: high pressure & temperature Shockwave attenuation for protection Endothermic, volume-collapsing reactions reduce pressure behind shock Nanoscale porosity in metal organic frameworks provide significant volume collapse K Banlusan, and A Strachan, J. Chem. Phys. 146 , 184705 (2017) K. Banlusan and A. Strachan, J. Phys. Chem. C, 120 12463–12471 (2016). Two dimensional materials High-throughput study of doping Copper Slab Copper/TMD Hybrid Oxidized Surface Cu/2D material hybrid interconnects Nicolas Onofrio, David Guzman, and Alejandro Strachan, J. App. Phys. (in press). B. Helfrecht, DM Guzman, N Onofrio, A Strachan, Physical Review Materials 1 (3), 034001 (2017). Online simulation tools in NSF’s nanoHUB • No need to install any software • Setup & analyze simulations from your web-browser or tablet • Access high-performance computing free of cost (NSF supported) DFT and MD simulations on your web-browser Group and sponsors Graduate students: David Guzman, Sam Reeve, Lorena Alzate Vargas, Tongtong Shen, Saaketh Desai, Michael N Sakano, Shivam Tripathi, Zachary McClure, Brenden Hamilton Postdocs and senior researchers: Chunyu Li, Benjamin Haley, Md Mahbubul Islam, Karthik Guda
Transcript of Research highlights of the Strachan Group...Tongtong Shen, Saaketh Desai, Michael N Sakano, Shivam...
Predictive modeling of materialsResearch highlights of the Strachan Group
.
RESEARCH HIGHLIGHTS
Overview
Design of ultra-low stiffness metals
Materials at extreme conditions
Polymers & composites
Materials for electronic applications
• Uncover and characterize the molecular-level mechanisms that govern materials
• Contribute to the design and certification of materials• Quantify uncertainties and confidence in the predictions
for decision-making
DGEBA
33DDS
0 20 40 60 80 100300
350
400
450
500
550
27
350
400
177
500
277
227
127
Tg ( 0C)Tg
(K)
Conversion (%)
Adjusted experimental data
77
Glass transition temperature
0 20 40 60 80 1000
50
100
150
200
250
Flow
stre
ss (M
Pa)
Conversion (%)
Cooling rate:10K/200psStrain rate: 5x108 s-1
Present
Experimental ultimate strength(static)
Flow stress
DGEBF/DETDA
Chemistry
Processing
Properties
Thermosets and thermoplastics
Processing/microstructure of carbon fibers
• Li, Medvedev, Lee, Kim, Caruthers, & Strachan, Polymer, 53, 4222-4230 (2012).• Li & Strachan Polymer 97, 456-464 (2016).
• Modeling the operation of an electrochemical electro-metallization cell• Uncover mechanisms behind ultra-fast switching
Novel memory devices: resistance switching
Shock to deflagration transition in high energy density materials
• Ultrafast chemical reactions following a shock induced pore collapse
• Shed light into the atomistic mechanism of initiation of a detonation
• Dynamical hotspots are more reactive than thermal ones, possible indication of non-statistical decomposition
Wood, Cherukara, Kober, & Strachan. J. Phys. Chem. C, 119, 22008-22015 (2015).
Reeve, Belessiotis-Richards, & Strachan. Nature Commun. 8, 1137 (2017).
Onofrio, Guzman, and Strachan, Nanoscale, 8, 14037-14047 (2016).Onofrio, Guzman, and Strachan. Nature Mater. 14, 440–446 (2015).
Decomposition and reaction of Polyvinyl Nitrate under shock and thermal loading
Islam & Strachan. J. Phys. Chem. C 121.40 (2017): 22452-22464.
• Simulations capture the transition from the unreactive to reactive Hugoniots
• Disappearance of the NO2 peaks is indicative to the rapid chemical reactions
• One-on-one matching between the simulation and experiment for both threshold shock strength required associated time scales for the decomposition reactions
νNO2
18GPa
CC*
Experimental density
Kumar et al. , Carbon (2015)
Prediction ExperimentsSimulate processing
• Algorithm predicts transverse microstructure and resulting properties• Atomic-scale insight into microstructure evolution and transverse modulus
• Free energy landscape engineering: epitaxial combination of a martensitic alloy with a non-martensitic component to enable new properties including ultra-low stiffness
Processing
• Lowest stiffness metamaterial nanowire shows coexistence of austenite and martensite, with a wide range of stable lattice parameters due to the engineered free energy landscape
up = 0.5 km/s; [001] direction
• Two-wave structure• Elastic precursor: low pressure &
temperature• Pore collapse wave: high pressure &
temperature
Shockwave attenuation for protection Endothermic, volume-collapsing reactions reduce pressure behind shockNanoscale porosity in metal organic frameworks provide significant volume collapse
K Banlusan, and A Strachan, J. Chem. Phys. 146 , 184705 (2017)K. Banlusan and A. Strachan, J. Phys. Chem. C, 120 12463–12471 (2016).
Two dimensional materials
High-throughput study of doping
Copper Slab Copper/TMD Hybrid Oxidized Surface
Cu/2D material hybrid interconnects
Nicolas Onofrio, David Guzman, and Alejandro Strachan, J. App. Phys. (in press).B. Helfrecht, DM Guzman, N Onofrio, A Strachan, Physical Review Materials 1 (3), 034001 (2017).
Online simulation tools in NSF’s nanoHUB
• No need to install any software• Setup & analyze simulations from your
web-browser or tablet• Access high-performance computing
free of cost (NSF supported)
DFT and MD simulations on your web-browser
Group and sponsorsGraduate students: David Guzman, Sam Reeve, Lorena Alzate Vargas, Tongtong Shen, Saaketh Desai, Michael N Sakano, Shivam Tripathi, Zachary McClure, Brenden HamiltonPostdocs and senior researchers: Chunyu Li, Benjamin Haley, MdMahbubul Islam, Karthik Guda
