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Multi-Scale Modeling of Fiber-Matrix Interphase · 2020. 12. 2. · Interphase Model BulkEpoxy GPS...

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Sanjib C. Chowdhury (UDel), Riley Prosser (UDel, URAP), Matthew Cohen (Udel, URAP), Jejoon Yeon (Udel), John W. Gillespie Jr. (UDel) Timothy W. Sirk (ARL), Salman Zarrini (Drexel), Giuseppe Palmese (Drexel), Cameron F. Abrams (Drexel) How We Fit Technical Approach Major Results/Key Accomplishments Key Goals Major Results/Key Accomplishments Contribution to MEDE Legacy Transitions to ARL, within CMRG and to other CMRGs UNCLASSIFIED UNCLASSIFIED Multi-Scale Modeling of Fiber-Matrix Interphase Materials-by-Design Process Mechanism-based Approach Establish a molecular dynamics based “Materials-by- Design” framework for composite interphase Bridge length scales using MD based mixed-mode cohesive traction law surfaces Design new composite interphases to improve composite performance based on CMRG integrative models and objective functions Interphase Interphase is a distinct region between fiber and matrix which develops during processing through diffusion and reaction between the matrix and the fiber sizing Glass Fiber with Sizing Silica Glass H O H O Si R OH HO OH Si R OH OH Silica Glass O O Si R O HO Si R OH -3H 2 O Sizing Sizing HO Glass Fiber Processing Develop MD Based Mixed- Mode Traction-Separation Law Surfaces (Strain Rate/Hydrostatic Pressure Effects) Molecular Modeling of Single- Constituent Systems (Glass, Sizing & Epoxy) (Deformation/Damage Mechanism) Molecular Modeling of Two- Constituent Systems (Glass-Sizing, Epoxy- Sizing) (Glass surface adhesion/inter-diffusion) Molecular Modeling of Three- Constituent System Glass-Sizing-Epoxy Interphase (Formation, Deformation/Damage/Energy Absorption Mechanisms & System Optimization) Sizing Glass Sizing Epoxy Sizing Epoxy Glass Developed MD protocol will be transitioned to ARL MD based interphase mixed-mode traction law will be used in composites micro-mechanics damage modeling MD based materials-by-design framework will guide ARL/CMRG experimentalists to design optimum interphase structure GPS Epoxy Silica Silica-Silane (Before relaxation) Silica-Silane (After relaxation) Interphase Model (50% GPS) Silica Glass O O O O Si R OH Si R HO Si Si Si Si -0.25 0 0.25 0.50 0.75 1.00 1.25 0 0.5 1.0 1.5 2.0 2.5 3.0 3.5 100%GPS (3.90/nm 2 ) 75%GPS (2.95/nm 2 ) 50%GPS (1.95/nm 2 ) 25%GPS (0.98/nm 2 ) 12.5%GPS (0.49/nm 2 ) 0%GPS Interphase Model Bulk Epoxy G P S N u m b e r D e n s i t y Tensile Strain, nm/nm. Tensile Stress, GPa. 0% GPS Z X 50% GPS 12.5% GPS 25% GPS Path Forward Fiber-Epoxy Interphase Modeling with Monolayer Silane Diagonal type pattern is favorable to increase strength and energy absorption Interphase thickness is about 1 nm consists of different connectivity patterns Si N N N N Si Si Si N N Si N N Si N N N N Si Si Si Si 0 0.5 1.0 1.5 2.0 2.5 3.0 0 2.5 5.0 7.5 10.0 12.5 15.0 Jeff-Epon Ratio Silane Jeffamine Epon Silica Length, z, nm. Mass density, g/cc. Interphase Linear Connection Diagonal Connection Horizontal Connection Two-end Connection Silane Amine Epon Overall, composite strength improves with increase in the silane (GPS) concentration At 0% GPS, failure is adhesive at fiber surface (Non- bonded interaction only) As GPS number density increase, cohesive failure occurs in the bulk epoxy At 50-75% GPS concentration, composite strength and energy reach bulk epoxy properties and failure modes transition to cohesive failure in epoxy MD prediction is consistent with the micro-mechanics based R-value analysis (Ganesh et al., JCM 2018) Development of mixed-mode TL is in progress MD based interphase design for the CMRG uniaxial tension and punch shear integrative models Study the effects of fiber breakage on energy dissipation - interphase de-bonding and matrix cracking
Transcript

  • Sanjib C. Chowdhury (UDel), Riley Prosser (UDel, URAP), Matthew Cohen (Udel, URAP), Jejoon Yeon (Udel), John W. Gillespie Jr. (UDel)Timothy W. Sirk (ARL), Salman Zarrini (Drexel), Giuseppe Palmese (Drexel), Cameron F. Abrams (Drexel)

    How We Fit Technical Approach Major Results/Key Accomplishments

    Key Goals Major Results/Key Accomplishments

    Contribution to MEDE Legacy

    Transitions to ARL, within CMRG and to other CMRGs

    UNCLASSIFIED

    UNCLASSIFIED

    Multi-Scale Modeling of Fiber-Matrix Interphase

    Materials-by-Design Process

    Mechanism-based Approach

    Establish a molecular dynamics based “Materials-by-Design” framework for composite interphase

    Bridge length scales using MD based mixed-mode cohesive traction law surfaces

    Design new composite interphases to improve composite performance based on CMRG integrative models and objective functions

    Interphase

    Interphase is a distinct region between fiber and matrix which develops during processing through diffusion and reaction between the matrix and the fiber sizing

    Glass Fiber with SizingSilica Glass

    HO

    HO

    Si

    R

    OHHO

    OH

    Si

    R

    OH

    OH

    Silica Glass

    OO

    Si

    R

    OHO Si

    R

    OH-3H2O

    Sizing SizingHO

    Glass Fiber Processing

    Develop MD Based Mixed-Mode Traction-Separation

    Law Surfaces(Strain Rate/Hydrostatic

    Pressure Effects)

    Molecular Modeling of Single-Constituent Systems

    (Glass, Sizing & Epoxy) (Deformation/Damage

    Mechanism)

    Molecular Modeling of Two-Constituent Systems(Glass-Sizing, Epoxy-Sizing) (Glass surface

    adhesion/inter-diffusion)

    Molecular Modeling of Three-Constituent SystemGlass-Sizing-Epoxy

    Interphase (Formation, Deformation/Damage/Energy

    Absorption Mechanisms & System Optimization)

    Sizing

    Glass

    Sizing

    Epoxy

    Sizing

    Epoxy

    Glass

    Developed MD protocol will be transitioned to ARL MD based interphase mixed-mode traction law will be

    used in composites micro-mechanics damage modeling

    MD based materials-by-design framework will guide ARL/CMRG experimentalists to design optimum interphase structure

    GPS

    Epoxy

    Silica

    Silica-Silane (Before relaxation) Silica-Silane (After relaxation)Interphase Model

    (50% GPS)

    Silica Glass

    OOO O

    Si

    R

    OHSi

    R

    HO

    Si Si SiSi

    -0.25

    0

    0.25

    0.50

    0.75

    1.00

    1.25

    0 0.5 1.0 1.5 2.0 2.5 3.0 3.5

    100%GPS (3.90/nm2)75%GPS (2.95/nm2)50%GPS (1.95/nm2)25%GPS (0.98/nm2)12.5%GPS (0.49/nm2)0%GPSInterphase ModelBulk Epoxy

    GPS Number Density

    Tensile Strain, nm/nm.

    Tens

    ile S

    tress

    , GPa

    .

    0% GPS

    Z

    X

    50% GPS

    12.5% GPS

    25% GPS

    Path ForwardFiber-Epoxy Interphase Modeling with Monolayer Silane

    Diagonal type pattern is favorable to increase strength and energy absorption

    Interphase thickness is about 1 nm consists of different connectivitypatterns

    Si

    N

    N

    N

    N

    Si SiSi

    N

    N

    Si

    N

    N

    Si

    N

    N

    N N

    Si Si Si Si

    0

    0.5

    1.0

    1.5

    2.0

    2.5

    3.0

    0 2.5 5.0 7.5 10.0 12.5 15.0

    Jeff-Epon RatioSilaneJeffamineEponSilica

    Length, z, nm.

    Mas

    s de

    nsity

    , g/ c

    c .

    Interphase

    LinearConnection

    DiagonalConnection

    HorizontalConnection

    Two-end Connection

    Silane Amine Epon

    Overall, composite strength improves with increase in the silane (GPS) concentration

    At 0% GPS, failure is adhesive at fiber surface (Non-bonded interaction only)

    As GPS number density increase, cohesive failure occurs in the bulk epoxy

    At 50-75% GPS concentration, composite strength and energy reach bulk epoxy properties and failure modes transition to cohesive failure in epoxy

    MD prediction is consistent with the micro-mechanics based R-value analysis (Ganesh et al., JCM 2018)

    Development of mixed-mode TL is in progress

    MD based interphase design for the CMRG uniaxial tension and punch shear integrative models

    Study the effects of fiber breakage on energy dissipation - interphase de-bonding and matrix cracking

    Slide Number 1


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