nanotechnology, the rise of super materials, and the...

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Nanotechnology, the Rise of Super Materials, and the Acceleration of

Engineering Technology

Dr. Bob WelchConsultant

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IEEE Mississippi Section MeetingMississippi College, Clinton, MS

21 January 2016

Nanotech, Super Materials, & Technology Acceleration - Dr. Bob Welch - [email protected]

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Nanotechnology’s Beginnings – Richard Feynman’s

talk “Plenty of Room at the Bottom”

• Credited as starting field of Nanotechnology.

• Presented to American Physical Society Meeting

at Cal Tech (29 December 1959).

• Purpose was to create interest in research at

small scale (of order nanometers).

• Provided examples of specific opportunities at

small scales within the Laws of Physics.

• Feynman later won the Noble Prize in Physics

(1965, Quantum Electrodynamics).

• Feynman later served on Presidential

Commission on Challenger Disaster (1986) and

provided explanation of failure (o-ring cold

temperature response).


mailto:[email protected]


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Feynman’s example of “PLENTY Of ROOM”

at the Bottom – How could we do better with

data storage?

Microfilm was the state of the art for printed media

storage in 1959.

• Provided ~1/400 reduction in size.

• Used in many libraries of the time.

• Provided method to archive newspapers, books,

journals, etc.

Feynman’s question: “Within physical laws,

how small a volume can we store the

information in books?”

* "Microfiche reader and source code" by Autopilot - Own work. Licensed under CC BY-SA 3.0 via Commons -https://commons.wikimedia.org/wiki/File:Microfiche_reader_and_source_code.jpg#/media/File:Microfiche_reader_and_source_code.jpg

Microfilm

MicrofilmReader

*


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Feynman’s example – “Plenty of room at the bottom” -

printed media storage

Consider books in major libraries of the world in 1959:

• 1 Library of Congress~9 million books

• 1 British Museum Library~5 million books

• 1 National Library of France~5 million books

• Some are duplicates, so guess 24 million books in the world in 1959.

How small of a space could we store this information?

• Assume each book ~ volume of Encyclopedia Britannica2 (1000 pages, 1300

words/page, 7 characters/word) produces 2.2 x 1014 characters for all books.

• Assume 7 bits to define each character & 125 atoms to represent each bit

(cube 5 X 5 X 5 atoms): for Carbon (diamond) atoms, Volume ~ 4.6 x 10-28 m3).

• Then all books could be written in volume ~ 7.1 x 10-13 m3.

• Head of a pin volume ~ 3.5 x 10-10 m3 (about 500 times as big!).

THERE’S PLENTY OF ROOM AT THE BOTTOM!

1 Today these libraries contain ~ 40 million books (about 2X). 2 New York Times, 8 Feb 1994.

1.5 mm

0.2 mm

Head of Straight Pin




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There is so much room at the Bottom

that…

Every cell of every animal and every plant on Earth

contains a copy of the organism’s entire blueprint.


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What is Nanoscale and Nanotechnology?

• Nanotechnology is science, engineering, and

technology conducted at the nanoscale, which is

about 1 to 100 nanometers.

• One nanometer is a billionth of a meter, or 10-9 of a

meter.

• There are 25,400,000 nanometers in an inch.

• A sheet of newspaper is about 100,000 nanometers thick

• A human hair is approximately 80,000- 100,000

nanometers wide

• The distance between 2 carbon atoms in a diamond

lattice is about 0.15 nanometers.

• A strand of human DNA is 2.5 nanometers in diameter

• Your fingernail grows about 1 nanometers/second.

• Matter often exhibits different properties at the nanoscale

than at larger scales.

Scale of Things (from NNI Website)




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National Nanotechnology Initiative (NNI)The NNI:

• Proposed by Dr. Mihail Rocco in 1999 brief to the White House.

• Mission: Improve fundamental understanding and control of matter

at the nanoscale & translate that into solutions for national needs.

• Was inaugurated by President Clinton in 2000.

• Was renewed by both Republican and Democratic administrations.

• Has major impact on U.S.’s technological competitiveness.

• Is a Federal R&D initiative involving 20 Federal departments.

• Is overseen by the Nanoscale Science, Engineering, and

Technology (NSET) Subcommittee.

• Is coordinated by the National Nanotechnology Coordinating Office.

• Had 2015 expenditures of about $1.5 B.

• Provided the U.S. with an early lead in nanotechnology.

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Dr. Mihail RoccoNSF Senior Advisor on Nanotechnology


US Army Engineer Research and Development Center (ERDC)

Headquarters (Vicksburg, MS)

Coastal & Hydraulics LaboratoryEnvironmental LaboratoryGeotechnical & Structures LaboratoryInformation Technology Laboratory

Construction EngineeringResearch Laboratory(Champaign, IL)

Topographic Engineering Center(Alexandria, VA)

Cold Regions Research Engineering Laboratory(Hanover, NH)

Field Offices

Laboratories

(Research Laboratories of

the Corps of Engineers)

ERDC Statistics~ $1.1 Billion annual budget~ 2500 employeesOver 1020 engineers & scientists

32% have PhDs45% have MS degrees

Facilities include 18th most powerful super computing resources (3.3 Petaflops/s)




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Civil and Military Engineering can be considered as 3 areas:

• Classical and Continuum Mechanics – fairly static.

• Policies and procedures – slowly changing.

• Materials – potential orders-of-magnitude improvement– Requires design at the molecular level (atomistic

simulations).

– Requires building to molecular design.


Micro-Scale Versus Macro-Scale Strength

Tensile Strength of Whiskers

(After S.S. Brenner, 1956)

MaterialDiameter

(X 10-6 m)

Tensile

Strength

Iron 1.60 13.1 GPa

Copper 1.25 2.93 GPa

Silver 3.80 1.72 GPaMicro-scale samples of material can be

extremely strong (e.g., iron whiskers ~

1.9 million psi tensile strength).

As the sample size increases, defects

within molecules, weak bonds between

molecules, and voids significantly

weaken the material.

Macroscopic materials typically have only

2% to 5% of the strength of the micro-

materials (e.g. bulk iron ~ 30 ksi to 50

ksi).

Intelligent design at the molecular level is

necessary to understand and

overcome/minimize these weaknesses.

Iron Whisker

Data

High Strength Steel

(200 KSI)

1/Diameter - (1/microns)

Te

ns

ile

Str

en

gth

- G

Pa

Tensile Strength of Iron WhiskersVerus Sample Diameter

(After S.S. Brenner, 1956)

0 0.1 0.2 0.3 0.4 0.5 0.60

1

2

3

4

5

6




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• Past improvements in structural materials were based largely on trial and error, were evolutionary and not revolutionary, and made improvements usually of a few 10’s of percent or less.

• ERDC adopted a different approach in ~ 2005 to speed up the process and to attempt to develop “super” engineering materials, i.e., those with many times improved strength/mass and stiffness/mass ratios over existing materials.

• The new approach took the view that to achieve many-fold improvements in materials strengths/stiffness, we’d have to operate at the molecular level, and use the strongest/stiffest molecules available.

• ERDC Advanced Material Initiative (AMI) employed:– Atomistic and multiscale simulations to guide material design.– Carbon nanotubes (CNTs), graphene, silicon carbide, and other “super” molecules and

crystalline structures as strength members.– Multiscale material response and diagnostics to validate simulations.– Advanced material synthesis guided by atomistic and larger-scale simulations.

• Much of the technology supporting this approach is being developed as it is being used (e.g., nanoscale material response, atomistic & multi-scale simulations).

Design first, then build (at the molecular level).

ERDC Materials Research from Nanoscale to Macroscale

Silicon Carbide

(Ivashchenko, et. al., 2007)

Carbon Nanotube Bundle

(Cornwell, et. al., 2009)


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ERDC Researchers:

Dr. Bob Ebeling (Team Lead-Structural Concepts), Dr. Charles Marsh (Team Lead-Material

Synthesis), Dr. Charles Cornwell (Team Lead – Atomistic Modeling), Dr. Mei Chandler, Toney

Cummins, Dr. Paul Allison, Richard Haskins, Dusty Majure, Clint Arnett, Dr. N. Jabari Lee,

Dr. James Baylot, Dr. Bryce Devine, Dr. Fran Hill, Thomas Carlson, Dr. Kevin Abraham, Pete

Stynoski, Thomas Hymal, Jonathan George, Ben Ulmen, Dr. Meredith C.K. Sellers, Kyle Ford,

Erik Wotring, Mr. Wayne Hodo, Dr. Jeff Allen, Dr. Laura Walizer, Dr. John Peters (Co-Lead), Dr.

Bob Welch (Lead, Co-Lead).

Collaborators with ERDC:US Army Natick: Claudia Quigley, Karen Buehler, Dr. Mike Sennett.

NASA: Dr. Richard Jaffe (NASA Ames), Dr. Mike Meador (NASA Glenn)

Rice U.: Prof. Matteo Pasquali, Nobel Laureate Robert Curl, Prof. Robert Hauge

Colorado School of Mines: Prof. David T. Wu

DTRA: Dr. Jeffrey DePriest, Dr. Heather Meeks

MIT/ISN: Prof. Mike Strano, Prof. Markus Buehler

U. of Illinois/Champaign: Prof. P. Mondal, Prof. W. Kriven, Prof. A.Bezryadin

ARL: Dr. D.Papas, Dr. M. Fleischman, Dr. J.Campbell, B.Klotz, E. Klier

ARO MURI Team: Dr. D. Stepp, Dr. D. Kiserow, Prof. H.Espinosa, Prof. G. Schatz, others

Imperial College/Queen Mary College/Oxford U: Prof. Eduardo Saiz, Prof. Mike Reece, Prof.

Nicole Grobert, Prof. Richard Todd (funded/coordinated through Army International Research

Office, Dr. Russell Harmon).

DoD HPCMO PETTT-funded: Prof. Susan Sinnott (U. FL); Prof. Steve Stuart (Clemson U.);

Prof. Anthony Rollett (Carnegie Mellon U.)

ERDC Advanced Materials Initiative - Research Team




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Goal: Develop carbon nanotube (CNT)-based 1-million-psi (7 GPa) tensile material (filaments, membranes) to Technology Readiness Level 4 (lab demo).

This would be a major accomplishment:

Results in material with 2X strength/weight ratio of Kevlar and 5X tensile strength of very high strength steel (4340 alloy).

Inaugurates a paradigm shift in material development.

Lays the technical foundation accelerate development of other “super” materials and materials by design.

ERDC Molecular Dynamics

simulation of a HCP bundle of

carbon nanotubes (Cornwell, 2007)

Initial Super Materials Program:

Carbon Nanotube-Based Filaments


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Atomistic Simulation Based Material Studies

• Past material studies were mostly empirical (recall Hook’s Law, late 1600’s).– Empirical studies use laboratory tests (e.g., unconfined compressive strength,

tensile tests, etc.) to understand response and design material.– These provide little insight on molecular-level phenomena where mechanical

response begins.

• Atomistic-based simulations use forces between atoms and molecules to predict mechanical behavior.– Require enormous computing power.– Have been practical only within the last 20 years (still developing).– Can predict mechanical properties before material is fabricated.– Allow trade studies to be made:

• Molecular defects versus strength, stiffness.• Molecule-molecule bonding versus strength, stiffness.

Time Span (seconds)

Ato

m C

oun

t

100

1E

31E

6

FEM

Quantum Mechanics: Schrodinger Equation

Density Function Theory

Tight Binding MD

Molecular Dynamics Newtonian Mechanics

Quantum Mechanics

Pico Nano Micro Milli

Hartree-Fock

ij 1

V

E

ij




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Carbon Nanotubes

Received global attention as a result of 1991 “discovery” article by Iijima and others (actually discovered several times earlier, see Monthioux & Kuznetsov, Carbon 44, pp 1621, 2006).

Carbon nanotubes (and graphene) are the strongest molecules ever discovered (Dresselhaus et al., 2004).

CNTs are essentially graphene rolled into a tube.

Tensile strength of ~110 GPa (15.5 million psi, 150 X high-strength steel).

Density 1/6 to 1/3 that of steel (multiwall versus single-wall).

Young’s modulus 1 TPa (150 million psi, 5 x that of steel).

Strength/Weight Ratio – 450X to 900X steel.

Quality, quantity, production breakthroughs have occurred frequently.

From 2006 to 2011, global production increased by over a factor of 10 (De Volder, et al., Science, 1Feb2013)

Currently used in batteries, plastics, water filters, auto parts (e.g., fuel lines - electrical conduction), very high end sporting goods (Easton Sports).


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Effects of Molecular Defects on CNT Tensile Strength

CNTs display amazing strength and stiffness even with defects.

Most carbon nanotubes suffer brittle failure at room temperature.

Simulation results were substantiated in Peng et al., 2008.

(Welch et al., 2006; Haskins et al., 2007)

Tight Binding Molecular

Dynamics simulations of (5,5)

carbon nanotubes

Eqvide.mpg

Eqvide.mpg



eqvide.mpg

eqvide.mpg

eqvide.mpg


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What About Molecule to Molecule Bonding? (van der Waals Forces and Critical Length)

• van der Waals forces cause attraction between central CNT and surrounding molecules (force/unit length).

• We wanted to determine “critical overlap length” that would provide molecular bonding as strong as the CNT’s.

• Filaments composed of CNTs of ~ twice the critical length would presumably be as strong as the carbon nanotubes.

DLPOLY_3 simulation of interaction of carbon nanotubes chirality (5,5) (Majure, et al.)

Hexagonal closest packed array of

CNTs


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All fibers were 2000Å long.

Constituent CNTs were 300, 500, and 700Å

average length.

Over a million atoms were used in simulations.

NO CRITICAL LENGTH!

Molecular Dynamics SimulationsEffects of CNT Length on CNT Fiber Response

(Cornwell et al., 2009)

Gaussian Distributions

of CNT Lengths

F_2000_3000_100.1.avi

Fiber Tensile Strength VS CNT Length

Fiber Tensile Response



F_2000_300_100_1.avi


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Interstitial Carbon Atom Bonding Between CNTS - Preliminary Results

(5,5) 7-CNT Bundle Vs. Interstitial Sheer Test

-5.00E+000

0.00E+000

5.00E+000

1.00E+001

1.50E+001

2.00E+001

0 5 10 15 20 25

Displacement (Angstrom)F

orc

e (

eV

/A)

(5,5)

Interstitial

Experimentalists report interstitial carbon atom-CNT bonds created via

irradiation (e.g., Kis et al., 2004; Peng et al., 2008).

Interstitial carbon atom-CNT bonds are several orders of magnitude

stronger than van der Waals forces.

Interstitial-test.mpg

Interstitial carbon atom-CNT bond versus

van der Waals (Majure et al., 2008)


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Million PSI, Scalable CNT Fiber Design (Cross-Linked Fibers)

Simulations were perhaps the first to identify a scalable molecular

design, and predict mechanical properties, for a many-million-psi fiber.

CNT Fiber with cross-links

Cross-link densities varied from 0.125 % to 0.75%

(Cornwell and Welch., 2011, 2012)

~ 8.6 Million PSI

Goal –1 Million PSI

Sample.wmv


interstitial-test.mpg


sample.wmv


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Molecular Dynamics CNT-Interlinked Fiber

Brittle-Ductile Behavior Study (2012)

Cornwell and Welch, Molecular

Simulations, 12 April, 2012.

• Study showed fibers would go from ductile to

brittle behavior as the interlink density

increased.

• Ultimate tensile strength decreased with

increased ductility.

• Provides design guidance on fine-tuning fiber

radiation treatment.

• Only chirality (5,5) considered.

• Chirality (5,5) displays brittle behavior (unless

pre-twisted).

• Does not consider fiber twist.

Stress-strain curves for fibers

of different interlink densities.


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Synthesizing CNTs

Modified Ferrocene Catalytic Chemical Vapor

Deposition (CCVD)

• ERDC started with minimal expertise in 2007.

• ERDC adopted the CCVD method and further refined it to produce taller CNT forest (temperature, feed stock/carrier gas ratio, sonicator, etc.).

• ERDC ultimately grew CNT forests to 3.5 mm, possibly the record within the DoD.

Ferrocene CCVD Chamber

Barriero et al., J. Phys. Chem. B, 110, 2006

ERDC 3.5-mm-tall CNT forest

Uniform CNT

forest growth in

quartz tube




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Building the CNT FiberSome ERDC Contributions to CNT Material Synthesis

Discovery of CNT Forest

Growth Termination

Mechanism

(with MIT/ISN)

CCVD Synthesis

Refinements

(3.5-mm CNT

Forests, possibly

DoD Record)

384,000 PSI

CNT Fiber

(with MIT/ISN)

Self-Assembled Tube Structure

(SATS) Discovery

ERDC Cover Article

Marsh et al., Carbon, May 2011.

Microbiology directed

ssDNA Ligation of CNTs

(Arnett et al., Langmuir,

2010), Patent Pending


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Structural Impact of Super Materials

• Structural impact of “super materials” can be are non-intuitive.

• Suppose a CNT fiber paint could be produced that had 40% of the tensile strength of (5,5) carbon nanotubes (40% CNT strength = 44 GPa or 6.2 million psi).

• If 0.005-inch thickness of this paint was applied to a ½-inch thick, 60,000 PSI steel plate:

– The paint would have the same tensile load capabilities as the steel plate.

– The paint would be a significant structural component.

Whisker of thousands of multiwall carbon nanotubes (Marsh et al., 2008)




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2nd Material Project – Ultra-Lightweight “Super” Structural Ceramic

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Rational Design- Polycrystalline Material• Empirical development of material design and

synthesis has reached an endpoint.

• Atomistic and larger scale simulations, coupled

with experiments, provide insight in material design

and synthesis, and will lead to rapid improvements .

Long Term Goal – Super SiC Composite • Tensile strength and toughness improved to 5X

Risk: Not impossible, but very challenging goals.

• Senior researcher: “Not in my lifetime.”

Pay Off: About 2/3’s weight reduction for alum.

/steel structures & equipment .

Silicon Carbide “Almost Great” Material • Mass produced from abundant materials (Si, C)

• High temp (3000 deg F) and corrosion resistant

• 6X stiffness/weight ratio of steel or aluminum

• 17X comp. strength/weight of 100-KSI steel

• 7X comp. strength/weight of high-strength alum.

• Weakness – low fracture toughness and tensile

strength (same as concrete)

Silicon Carbide Compared To HP Steel and Aluminum

Silicon Carbide “Almost Great”

Structural Material

Super CNT/Graphene

Silicon Carbide Composite•~2/3’s weight reduction for steel and alum.

•From abundant materials

•Probable high-temp, non-corrosive

Civil Infrastructure and Buildings

Transportation Systems

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CNT/Graphene SiC Composite

“Super Ceramic”

CNT/Graphene-SiC Composite Development Approach:

• Use silicon carbide as matrix/compressive member (boron carbide 2nd choice).

• Employ carbon nanotubes (CNTS), graphene, or SiC fiber and possibly hierarchical

structures to enhance tensile strength/fracture toughness*.

• Composite would be composed of silicon and carbon, abundant materials.

• Material design is similar to steel-reinforced concrete but at molecular scale.

• Use atomistic & larger scale simulations to guide both material design and synthesis.

• Validate simulations against nanoscale and macro-scale experiments.

ERDC Whisker of CNTs

(Marsh et al., 2007)

ERDC MD simulation of

Silicon Carbide

undergoing sintering

(Devine et al., 2011)

* Experimentalists reported 25% to 75% improvement in SiC and aluminum oxide toughness via inclusion of CNTs

(e.g., Xai et al., 2004; Wang, 2006; Karandikar, 2007; Yamamoto, 2008.)



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“Super Ceramic”

(Silicon Carbide Composite)

Performance goals for CNT/graphene-SiC composite are (5X tensile strength/toughness):

• Density of ~175 lbs/ft3 – same as aluminum.

• Min. Young’s modulus ~ 30 million psi – same as steel.

• Min. compressive/tensile strength ~ 300,000 psi.

• *Min. fracture toughness – 25 MPa m1/2 - same as aluminum.

Given the above, the CNT/graphene-SiC composite would have:

• 3X stiffness-to-weight ratio of aluminum or steel.

• 4X strength-to-weight ratio of high-strength aluminum (e.g., 7075-T6).

• 9X strength-to-weight ratio of high-strength steel (100-ksi steel).

CNT/graphene SiC composite would be made of carbon and silicon, abundant materials.

Excluding costs, the most common structural design constraint is either maximum load or maximum deflection (e.g., bridge has to carry a certain load; aircraft wing can only be allowed to deflect so far).

Given these constraints, CNT/graphene-SiC could result minimum 66% weight reduction in steel, and over 40% weight reduction in aluminum structures/equipment.

Silicon carbide

(Wikipedia)

Bonded CNTs

(Cornwell, 2008)

*Extremely difficult to achieve. One ceramic researcher response: “not in my lifetime.”


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Simulations of Fracture in Nano-Crystalline 4H-SiC

• ERDC MD Simulations (4H-SiC) 20 nm

crystals, 10 million atoms.

• ~200,000 CPU Hours, 4-day turn-

around on HPC Machines.

• Columnar supercell of 20nm crystals

viewed along the [1120] direction.

• Crystals are variously rotated around

the [1120] axis. Stress is applied in the

(1000) plane.

• Normal atoms are invisible for clarity.

• Black atoms are under-coordinated at

grain boundaries and surfaces.

• Tan atoms are in a distorted crystal

orientation (HCP instead of FCC).

• SiC Inter-crystalline failure confirmed

by experiment (P. Allison, 2011).

Stress

112 0 6fps.wmv

(B. Devine, 2011)



6fps.wmv

6fps.mp4

6fps.wmv

6fps.wmv


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Control Parameters

1. Crystallographic orientation of the grain

2. Fiber length and orientation (azimuthal & polar)

3. Fiber crosslink concentration (CNT-CNT & CNT-matrix)

4. Fiber average CNT length and standard deviation

Molecular Dynamics Methods Development

CNT Fiber - Ceramic Matrix Interaction

(C. Cornwell, 2012)


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MD Simulations of Sintering

System sizes up to 20 million atoms allows for

simulations of 32 nanocrystals with a mean diameter

of 20 nm (experimental size) ~ 200,000 cpu-hour

simulations; 4-day compute cycle (2000 processors)

Simulation times of >10 ns. Sufficient to reach

intermediate stage behavior.

Enables determination of:

► Early and intermediate stage consolidation

mechanisms.

► Effects of temperature, grain size, and time on

consolidation.

► Effect of crystal rotation on the intermediate

stage microstructure.

► Can we influence the microstructure and

porosity with control of the particle orientation,

size and size distribution?MD Simulations of SiC Sintering

(Devine et. al., 2011, 2012)




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Continuum simulations – Predict temperatures, pressures, electric, and magnetic fields within sintering chamber.

Kinetic Monte Carlo (KMC) simulations –Predict later-time sintering phenomena such as full consolidation, non-symmetric grain growth.

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Continuum Simulations of SPS

(Allen et. al., 2011b)

ERDC KMC Sintering Simulations

(Allen et. al., 2011b)

ERDC Macro Modeling of Synthesis (Sintering) of Polycrystalline Silicon Carbide (SiC)


National and Global Trends In Nanotechnology and Computational

Material Development

32Nanotech, Super Materials, & Technology Acceleration - Dr. Bob Welch - [email protected]



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Case Study: Molecular Dynamics and

Carbon Nanotube Materials – Are Other

Countries Using This Approach ?

• ERDC relies heavily on Molecular Dynamics in its carbon nanotube and other material research.

• Search on key words “carbon nanotubes” returned 107,174 articles:

– Most prolific country – US – 25,590 articles (24%)

– 2nd most - China – 24,744 articles (23%)

– 3rd most – Japan – 9,413 articles (9%)

– 38% of articles published since 2012.

• Search on “carbon nanotubes” and “molecular dynamics” returned 5002 articles:

– Most prolific country - US – 1,683 articles (34%)

– 2nd most - China – 1,173 articles (23%)

– 3rd most – Japan – 401 articles (8%)

– 33% of articles published since 2012.

Worldwide, other researchers are taking similar approaches.

~ 1/3 research occurred within last 4 years.

Key word searches

performed 20 Jan 2016 and

used the technical data base

Elsevier Scopus.


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Garnet – 1.5 PFLOPS

TOPAZ – 4.62 PFLOPS

Some Supercomputers

at ERDC1

Growth in High Performance Computing Capability

Impact on Computation Materials Research

• World-wide High Performance Computing (HPC)

resources are continuing to evolve into faster platforms.

• ERDC typical large Molecular Dynamic (MD) simulations

used about 0.2 million CPU-hours (4-day compute, ~

2000 processors).

• More powerful computers will allow larger/faster

exploration of material design space, more complex

materials, more accurate MD potential functions, and

larger material volumes.

• DARPA’s Exascale Computing Project (1000X

improvement in computing speed), if it were successful,

would change a 4-day compute cycle to a 6-minute

compute cycle.

• Current predictions are that Exascale (1000 PFLOPS)

Super Computers will not be available until sometime in

the 2020s because of required improvements in energy

efficiency.2

1 ERDC DSRC computers listed

as 18th most powerful globally

(November 2015 TOP500)

2 IEEE Spectrum, Jan. 2016




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• MGI’s goal is to accelerate US material development to increase US global competitiveness.

• MGI is developing a “Materials Innovation Infrastructure” which includes integrated computational, experimental, and informatics tools, as a key to accelerating material development.

• There is close coordination between the MGI and the National Nanotechnology Initiative (NNI).

• Both the MGI and the NNI are managed by staffers from the White House Office of Science and Technology Policy (Dr. Cyrus Wadia and Dr. Lloyd Whitman).

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“The lengthy time frame for materials to move from discovery to market is due in part to the continued reliance of materials research and development programs on scientific intuition and trial and error experimentation…. Some of these experiments could potentially be performed virtually with powerful and accurate computational tools…”

White House Announcement – 24 June 2011President’s Materials Genome Initiative (MGI)

ERDC’s Advanced Materials Initiative produced an early example

of using atomistic and larger-scale computations to accelerate

the design of advanced materials (super fiber, super ceramic).


Some macroengineering areas affected or controlled by nanoscale phenomena:

– Macromaterial strength & stiffness

– Macromaterial synthesis

– Friction

– Combustion and detonation

– Lubricants/coatings performance

– Heat transmission

– Fluid-structure interaction

– Photovoltaics

– Corrosion, weathering, aging

– Ice formation and adherence

– Electrical and magnetic material properties

– Cellular and subcellular behavior

– Life (as pointed out by Feynman in 1959).

36

We’ve reached the conclusion that many (most?) things that engineers care

about are strongly influenced by phenomena at the nanoscale, for example:

ASCE Magazine

November 2008 Carbon

May 2011

Engineering and Nanotechnology

Nanotechnology is the new frontier for civil and military engineering

technology advancement.

ERDC Articles




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• Nanotechnology enables the accelerated development of many areas of engineering technology (e.g., structural materials, improved fluid-structure interaction, improved combustion, lubricants, etc.) by providing insight on the nanoscale phenomena which influences or controls the technology.

• The National Nanotechnology Initiative (NNI) gave the US an early start in Nanotechnology.

• Materials have largest potential for improvement (orders-of-magnitude) of the 3 areas of Civil and Military engineering (mechanics, policies/procedures, materials).

• ERDC’s Advanced Material Initiative (AMI) adopted a different approach to material development from traditional macro-scale trial-and-error testing and analysis, to using molecular and larger-scale simulations, validated by experiments, to guide both material design and material synthesis (Design first, then build, at the molecular/crystalline scale).

Summary

Design first, then build (at the molecular/crystalline level).


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• ERDC’s AMI program made significant advances in several areas including:

– Material synthesis

– Using molecular and larger-scale simulations to guide material design and synthesis

– Design of “super materials” (super fiber, super ceramic).

• Other nations are beginning to take similar multi-scale simulation/experiment based approaches to material development.

• The President’s Material Genome Initiative (MGI) seeks to accelerate material development via the use of molecular- and larger-scale simulations to guide material design and material synthesis.

• ERDC’s Advanced Material Initiative is an early example of success using the MGI approach to develop materials with many-fold improvements in performance.

Summary

Long Term Product

Silicon Carbide

Composite

Design first, then build (at the molecular/crystalline level).




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Thank You!



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