informing design of resource-effective materials...

Elsa OlivettiDepartment of

Materials Science & Engineering

Informing design of resource-effective materials, processes and systems

2

Resource-effective decision making for design of materials, operations, industries, and systems

Materials do not exist in isolation, they are part of complex networks.

Massachusetts Institute of TechnologyDepartment of Materials Science & Engineering

Cobalt27

Co58.933

Nickel28

Ni58.693

Carbon6

C12.011

Manganese25

Mn54.938

Lithium3

Li6.941

Analysis of Potential Supply Chain Bottlenecks in Metals for Li-ion batteries

Joule 2017


Resource restrictions for relevant materials

0

100

200

300

400

500

0.00 0.20 0.40 0.60 0.80

Reserve/prim

ary mine

prod

uctio

n

Fraction in top country

Natural graphite

Lithium

CobaltManganese Nickel

2005

2015

2015

20052015

Static depletion above 30 years for allNi and Mn index is relatively constant indicating that the economics of demand drive the supply towards continued economical extraction.


Geographic concentration for relevant materials

0 0.2 0.4 0.6 0.8 1

C

Li

Co

Mn

Ni

China India Brazil

Argentina

China

China

Australia Chile

Dem. Rep. of Congo Canada

South Africa Australia

Philippines Canada Indonesia Concentrated supply chain more vulnerable to disruption:

-Socio-political upheaval-Weather-Manufacturing bottlenecks


Cobalt supply chain focuses on few dominant players

Co globally concentrated in mining, but it is also geographically concentrated in refining

Ni Co

Au

Cu

PGM

Cu

TeSeCo

Au

Ag

Bi

PGM

Mo

Re


Lithium supply chain is more diversified

Lithium carbonate recovered via multiple routes and geographically less concentratedResource and reserve estimates are still expanding


Amount of material needed per kWh varies by chemistry

Use Li Co Ni Mn Graphitic

carbon

Lithium cobalt oxide electronics 0.113 0.959 0 0

~1.2*

Lithium nickel

cobalt aluminum

oxide

Auto, grid, other

0.112 0.143 0.759 0

Lithium nickel

manganese cobalt

oxide NMC-1110.139 0.394 0.392 0.367

NMC-622 0.126 0.214 0.641 0.200NMC-811 0.111 0.094 0.750 0.088

Current metal required in kg/kWh* literature values

Massachusetts Institute of TechnologyEngineering Systems Division & Department of Materials Science

Focus on cobalt demand and supply

Massachusetts Institute of TechnologyEngineering Systems Division & Department of Materials Science

Cri cality ≠ Scarcity!

MarketImperfections

FunctionalityConstraints

Inherent to miningSpecific to the materialFrom external factors

SubstitutabilityFeasibility of alternativesImportance of technology

RISK

Criticality Risk deemed too high by a decision‐maker

What is materials criticality?


Materials availability: Byproduct dependency used as metric of criticality

(Frenzel et al., 2017)


Criticality classification of byproduct and carrier pairs

High criticality

Medium criticality


Develop and refine metrics to guide decision making

System Supply elasticity 95% CI Causes of inelasticityZn-In (-0.08, 0.29) Supply limited by production

capacity from carrierLack of global price setting mechanismCu-Se (-0.03, 0.09) Supply limit of carrier; Limit

of recovery efficiency (~50%)Zn/Coal-Ge (-0.31, 0.36) National stockpiling strategy


Byproduct status as indicator of criticality?

• Sometimes…

• Yes for indium

• Mixed evidence for selenium and germanium’s inelastic supply, including:

– the supply limit of carrier,

– recovery efficiency limits,

– lack of a global price-setting mechanism

– national strategic stockpiling that disrupts market forces.

• Conclusion: Difference between supply and supply potential more indicative of criticality than ‘byproduct dependence’


Novel materials development

Non-cobalt containing cathodes

Li-air, Li-sulfur

Solid state


Computational efforts have accelerated the materials discovery process

+ + H i2

i1

Ne

Vnuclear (ri )i1

Ne

12

1rj riji

Ne

i

Ne

3.2V

3. 86 V

3.7 V

3.76 V

4.09 V

Phase diagrams SurfacesBandgaps

7 publishers to date

~1,500K texts

95% paragraphaccuracy

Automated Pipeline Database query

86% extraction accuracy


Develop recipe database to improve understanding of materials synthesis

NaNi1/3Co1/3Fe1/3O2 was synthesized by solid‐state reaction. Excess amounts of Na2O, NiO,Co3O4 and Fe2O3 weremixed and ball milled for 4 h at 500 rpm rate, and the resulting material was collected in the glove box. About 0.5 g of powder was fired at 800 °C under O2for 14 h before it was quenched to room temperature and moved to a glove box filled with argon.

Extract synthesis text through machine learning and rule-based

methods

Identify hundreds of thousands of manuscripts by target material

Generate codified, machine readable database

of recipesRecipe

databaseRecipe

database


Resource-effective material development: suggesting multiple routes for synthesis

npj Computational materials, accepted

TiO2

Suggesting synthesis conditions for materials, extend to novel materials

MnO2

Clustering of latent space points to role for NaOH and ethanol in brookite synthesis

Polymorphs for MnO2 overlaid with most probable alkali‐ion use in synthesis (intercalation‐based phase stability)

Scientific Data, 2017Chem. Of Materials, 2017

Fe2O3

PbO3

Mix Heat Heat

AcetoneSeveral hours

Zr(C5H7O2)

Bi(CH3COOH)32h520K

2h920K

Cool Sinter

3h1020K

Fe2O3

PbO

Mill Heat Mill

Several hours

ZrO2

Bi2O3

12h950K Several hours

Cool Sinter

48h1050K

Bi0.5 Pb0.5Fe0.5 Zr0.5O3

Generate recipes

Env

ironm

enta

l im

pact

Impact


Resource-effective performance of materials

• Systems thinking divorced from materials science and vice versa masks opportunities

– As system, material, and process complexity increases need novel ways to analyze problems

• Materials have critical role in solving key economic and environmental problems

– Solutions that account for scale are needed to address the impact of materials use

Thank you

olivetti.mit.edu

Collaborators:Prof. Gerbrand Ceder,Prof. Andrew MccallumProf. Stefanie Jegelka

Michael Laracy, Dr. Thomas Poinot,

Prof. John Ochsendorf, Prof. Hamlin Jennings

informing design of resource-effective materials...

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