Sayir - Aerospace Materials for Extreme Environments - Spring Review 2013

1 DISTRIBUTION STATEMENT A – Unclassified, Unlimited Distribution 15 February 2013

Integrity Service Excellence

Dr. Ali Sayir

Program Officer

AFOSR/RTD

Air Force Research Laboratory

AEROSPACE MATERIALS

FOR EXTREME

ENVIRONMENTS

Date: 7 March 2013

2 DISTRIBUTION STATEMENT A – Unclassified, Unlimited Distribution

2013 AFOSR SPRING REVIEW

NAME: AEROSPACE MATERIALS FOR EXTREME ENVIRONMENTS

BRIEF DESCRIPTION OF PORTFOLIO:

To provide the fundamental knowledge required to enable revolutionary

advances in future Air Force technologies through the discovery and

characterization of materials that can withstand extreme environments.

LIST SUB-AREAS IN PORTFOLIO:

• Theoretical and computational tools that aid in the discovery of new materials. • Ceramics

• Metals

• Hybrids (including composites)

• Mathematics to quantify the microstructure to Predictive materials Science

• Physics and chemistry of materials in highly stressed environments

• Experimental and computational tools to address the complexity of combined

external fields at extreme environments.


OUTLINE

I. Predictive Materials Science Bulk Metallic Glasses

Carbides (SiC, TaC, Ta4C)

Textile Based Hybrid Composite

II. Materials Far from Equilibrium Micro-Architectured Surfaces

Surface Catalysis at Extreme Environment

III. Challenges, Motivations and New initiatives.


“The Dream:” Computational Material Design

Pick a set of structures

& compositions

Calculate their

properties

Improve

structure/composition

Experimental

fabrication & testing

“Optimal?” No

Yes

Computer

Lab or Fab

W. Windl (OSU), K. Flores (WASHINGTON U. ), D. Hoffmann (CALTECH), E. Marquis (U. MICHIGAN


Ab-Initio Calculations

Ab Initio Code

Hy = Ey

Input:

H O H

Output:

H

O

H

Structure,

Energy

~2.5 Å

core

hole

effect

Theor.

(scaled)

Expt.

~5 Å

Theor.

Expt.

(scaled)

(a)

(b)

(c)

(d)

(e)

(f)

(g)

(h)

Band structure

EELS spectra

Kinetic parameters

Thermal properties

Mechanical prop’s



Calculating Glass-Forming Ability

Tm

Tg

Good packing

density

No crystalline

symmetry (5-fold)

Stabilize liquid;

don’t lead to crystal nuclei Frank, F. C. (1952).

Liquid

Crystal

Crystallization inhibitors:

1. Driving Force: Icosahedra

2. Kinetics: Viscosity (fragility)

Direct Measurement:

Critical Cooling Rate

–Not computationally feasible

–Real time: 1 ms

–20 CPUs: 200 Years

critical

cooling rate



Interatomic Potentials

0.0%

2.0%

4.0%

6.0%

8.0%

35.0 45.0 55.0

Zr [at%]

Icosahedron Fraction

• Chosen Method: Green-Kubo

=

t

Bt

dstPstPTk

V

0

00 )()(lim

Zr

Al

Ni

Glassy &

Ductile!

atomistics.osu.edu

6.8254.66 ZrNiAl

Glass

Formable

regions

Ward, Agrawal,

Flores, Windl

(to be published)



Metallic glass electrode- A closer

look

A. Taylor (YALE)


OUTLINE








Direct MD prediction compared to fracture and

dislocation nucleation models for SiC

2/15/2013 10

Fracture on 111

shuffle plane Dislocation on

111glide plane

211

111

Fracturing

After fracture

211

111

Devanathan potential

211

111

211

111

dislocation nucleating

After dislocation nucleates

Erhart potential

Devanathan potential activation energy vs

temperature

0

0.2

0.4

0.6

0.8

1

1.2

1.4

0 200 400 600 800

Temperature (K)

Ene

rgy

rele

ase

rate

(E

/Gb)

111 surface energy

Erhart potential activation energy vs

temperature

0

0.1

0.2

0.3

0.4

0.5

0.6

0.7

0.8

0.9

1

0 200 400 600 800

Temperature (K)

Ene

rgy

rele

ase

rate

(E

/Gb)

111 surface energy

• Activation energy predicted

by the continuum model

• Elastic constants(T) + surface

energies(T) + unstable

stacking fault energies(T) +

3 0

3

ln( )D B

DBI

I

Q k TN

dQk TK

dK

=

D. Warner (CORNELL U.)


Orientation Relationship of TaC and Ta4C3 phase

(1,-1,1)

70o

<110>

TaC

<110>

(1,1,-1)

<111>

500 nm

70o

TaC FCC-like structure yields FOUR {111} variants

– leads to equivalent precipitation habit planes for

Ta4C3 -criss-cross pattern morphology of laths

{111} planes Loss of C on

{111} plane to

yield Ta4C3

G. Thompson (U. ALABAMA)


1 1

2

2

5μm

1

5μ

m

1

4μm

2

2μm

2

5μm

2 • Deviation from linearity

• Pop-in or displacement bursts, buckling, cracking

• Max CRSS on {111} planes

• Plastic flow due to formation of slip bands

• Shearing and cracking rather than catastrophic fracture specially

in 6μm pillars

Unsolved Problem: Scale Effect ZrC(001)

S. Kodambaka (UCLA)


OUTLINE








www.nhsc-ms.org

National Hypersonic Science Center

• Highly integrated research program: graduate students & post docs

• 35 journal publications; 23 plenary/keynote presentations at international conferences

(including Mueller award lecture at ICACC'12, 4 lectures at 2012 Ceramics Gordon

Conference); 12 conference proceedings; 25 other conference papers

• Active collaborations with 10 universities.

• Sharing of data & modeling with AFRL, Army, NASA, Rolls Royce

• Organized International Summer School on Materials for Hypersonics, UCSB, Aug.

2011. Organized International workshop on high-temperature ceramic composites,

Boulder CO June 12-15 2012; www.engineceramics.org

D. Marshall, B. Cox (TELEDYNE), F. Zok (UC SB), B. Fahrenholtz (MST), P. Kroll (UT AUSTIN), Q. YANG (U. MIAMI), R. RITCHIE (UC BERKELEY)


3-D Microstructural Characterization and

Geometry Generator

Compound visualization of statistical parameters

5mm

Compound visualization of statistical parameters

5mm

Tow cross

sectional

area

3-D image of C-SiC

composite

computational mesh

from geometric model analogue of Markov

chain method for tow

axis coordinates

stochastic irregular

elliptical cylinder for

each tow

problem: interpenetration

solution: enforce known

topology of textile

Statistical description of geometry Tow paths

Cross-sectional areas

Orientation of cross section

Deviations from mean

Correlation lengths

create replicas of textile

reinforcement with same

statistics as those measured

D. Marshall, B. Cox (TELEDYNE), F. Zok (UC SB), Q. YANG (U. MIAMI), R. RITCHIE (UC BERKELEY)

16 DISTRIBUTION STATEMENT A – Unclassified, Unlimited Distribution 127 N, 25 oC

In-situ testing SiCf/SiCm at 25˚C

Load Extension Curve

(Single tow 1750˚C)

0

20

40

60

80

100

120

140

160

0.00 0.05 0.10 0.15 0.20 0.25 0.30 0.35Extension (mm)

Load

(N

)

8 8 octopoleoctopole 1000W1000W

IR lamps IR lamps

XX--raysrays

dogdog--bonebone

sample sample

water water

coolingcooling

and sample and sample

mount accessmount access

360 deg 360 deg

thin windowthin window

0.25 mm Al 0.25 mm Al

Lamp

Lamp

Lamp

Lamp

Lamp

to load cell and water cooling to load cell and water cooling

guidewayguideway

motor andmotor and

gearboxgearbox

X-rays

load cell load cell

furnace furnace

section section

with with

active active

cooling cooling

OctopoleOctopole IR lamp IR lamp

arrangement arrangement

water water

coolingcooling

LBNL design : LBNL design : J.NasiatkaJ.Nasiatka, , A.MacDowellA.MacDowell

8 8 octopoleoctopole 1000W1000W

IR lamps IR lamps

XX--raysrays

dogdog--bonebone

sample sample

water water

coolingcooling

and sample and sample

mount accessmount access

360 deg 360 deg

thin windowthin window

0.25 mm Al 0.25 mm Al

Lamp

Lamp

Lamp

Lamp

Lamp

to load cell and water cooling to load cell and water cooling

guidewayguideway

motor andmotor and

gearboxgearbox

X-rays

load cell load cell

furnace furnace

section section

with with

active active

cooling cooling

OctopoleOctopole IR lamp IR lamp

arrangement arrangement

water water

coolingcooling

LBNL design : LBNL design : J.NasiatkaJ.Nasiatka, , A.MacDowellA.MacDowell

In-situ testing SiCf/SiCm at 1750˚C

In-Situ 3D Tomography at 1750 C

R. Ritchie (UC BERKELEY)

Nature of

Materials 2013


Comparison of Simulation and

in-situ Tomography

In situ tomography 1750oC

D. Marshall, B. Cox (TELEDYNE), F. Zok (UCSB), Q. Yang (U. MIAMI), R. Ritchie (UC BERKELEY)


OUTLINE








Materials Far from Equilibrium:

Micro-Architectured Surfaces N. Ghoniem / UCLA

Plasma Erosion & Modeling (Wirz - UCLA).

Plasma Source Development (Goebel – JPL/UCLA)

Secondary Electron Emission & Plasma Modeling (Raitses,

Kaganovich - PPPL).

Materials Characterization (Thompson - UA).

High Heat Flux Testing (Ghoniem - UCLA).

Manufacturing of Micro-architectured Materials (Williams -

ULTRAMET).

Multiscale Modeling of Material Damage (Ghoniem - UCLA).

Hole formation

[1994(MJ/m2),

0.2 (MW/m2)]


[360 (MJ/m2),0.2 (MW/m2)] Hole formation

[641(MJ/m2),0.2 (MW/m2)] Fine hole formation

[1441(MJ/m2),0.2 (MW/m2)] Hole formation

[128(MJ/m2),0.02 (MW/m2)] No damage

[721(MJ/m2),0.4 (MW/m2)] Limited damage

Hole formation

Damage for Heat flux < 1 MW/m2 N. Ghoniem (UCLA), Y. Raitses and I. Kaganovich (PRINCETON),

G. Thompson (U. ALABAMA), B. Williams (ULTRAMET)

[1994(MJ/m2),0.2 (MW/m2)]


Atomistic Simulations of Surface Defects in W

under Plasma Bombardment

Hopping of the adatom is the dominant

mechanism on (110) surface. The formation and

the movement of surface crowdions contributes

mostly on (001) surface. Exchange mechanism is

also important on (001) surface, biaxial strain can

manipulate the relative contribution of Path-Ex

and Path-Crow.

(001) (110) r(r) of surface crowdion indicates the high

mobility and strong anistropy of its movement.

MD simulation indicates that the bombardment

of a Xe atom induces ballistic diffusion of W

atoms (W1 in the graph) and causes the

formation and evolution of crowdions near the

surface. Snapshots of the bombardment of a Xe atom (KE =

100 eV) on W(001) surface at T = 200 K.

N. Ghoniem (UCLA)


Vacancy Production in Surface Layers Leads to

Surface Instabilities

Jerome Paret. Long-time dynamics of the three-dimensional biaxial

grinfeld instability. Physical Review E, 72:01105–1–5, 2005.

D. Walgraef, N.M. Ghoniem, and

J. Lauzeral. Deformation patterns

in thin films under uniform laser

irradiation. Phys.Rev., B

56:15361–15377, 1997.

N. Ghoniem (UCLA)


OUTLINE








Spatially resolved

measurement location

N + N + [s] → [s] + N2

Flight environment to ground

facility testing comparison

Approach: Compare surface-

catalyzed reaction efficiencies for

flexible and rigid materials with same

elemental composition by measuring

relative atom density and

temperature gradients above

material samples in the 30 kW ICP

Torch Facility using laser induced

fluorescence

Surface Catalysis Testing in a 30kW ICP

Torch Facility D. Fletcher (U. VERMONT), J. Marshall (SRI), M. Akinc (ISU), J. Prepezko (U. Wisconsin)


•Relative N atom concentration measurements for quartz and monolithic -SiC

•Increasing concentration toward wall indicates low surface catalyzed reaction efficiency

•From the nN plot, it can be seen that -SiC (Tw = 1300 K) is of comparable catalycity to quartz (Tw <

1000 K)

0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5

0.0

0.5

1.0

1.5

2.0

2.5

3.0

3.5

4.0

4.5

5.0

5.5

6.0

6.5

0.0 0.5 1.0 1.5 2.0 2.5 3.0 3.5

0

1000

2000

3000

4000

5000

6000

7000

Quartz [20120404]

SiC Puck [20120321]

Distance Above Surface [mm]

=1

Norm

aliz

ed n

N [

a.u.]

=0

Tem

per

ature

[K

]

Distance Above Surface [mm]

=0

Surface Catalytic Effect of SiC Testing in a

30kW ICP Torch Facility D. Fletcher (U. VERMONT), J. Marshall (SRI), M. Akinc (ISU), J. Prepezko (U. Wisconsin)


OUTLINE








Si

SiO2

SrTiO3

TiO2

Protective Ir

Interfacial dielectric response Electron Energy Loss Spectroscopy

2012 BRI: 2D-Materials for Extreme Environments

2013 BRI: Charge Transfer at the Interface

A. Demkov, unpublished work

Demkov 2010 Inoue 2009 Heidger 2012

• Demkov: Diffuse Interface

• Inoue: Stoichimetyry of Hf1-xO2-x

• Heidger: Termination

D. A. Muller et al., Nature Material 8, 263 (2009)


SUMMARY



Textile Based Hybrid Composite (NHSC)

2012 MURI: Mosaic of Structure (CMU): Descriptor Challenge (wt. Dr. Fahroo)

2012 MURI: Atomic Scale Interface (LEHIGH) / (Dr. Shifler / ONR)

2013 MURI: Peridynamics (wt. Drs. Stargel & Fahroo)


Surface Catalysis at Extreme Environments

2013 BRI: Layered Structured Materials (2D E-Gas)

III. Challenges, Motivations and New initiatives

2012 MURI: Template-Directed Directionally Solidified Eutectic Metamaterials

2013 MURI: Magneto-Electric Energy Conversion Materials and Terahertz

Emission in Unbiased Dielectrics (wt. Dr. Luginsland)

2013 BRI: Metal Dielectric Interface: Charge Transfer in Heterogeneous

Media under Extreme Environments (wt. Dr. Luginsland)

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Sayir - Aerospace Materials for Extreme Environments - Spring Review 2013

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