arroyave - iimec

8/4/2019 Arroyave - IIMEC

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Computational Thermodynamics andKinetics of Materials

Raymundo Arroyave (TAMU, MEEN + MSEN)

Group:

Anchalee Junkaew (Thailand)

Shengyen Li (Taiwan)

Avinash Chivunkula (India)

Arpita Chari (India)

Saurabh Bajaj (India)

Colton Shannon (USA)

Min Soo Patk (Postdoc) (S. Korea) Andres Garay (Mexico) (Co-advised student in Mexico)


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2/18

Materials Modeling---Multiple Length (and time)

Scaleselectrons atoms

mesoscale continuum

From 10From 10--1010 to 10to 1000m, from 10m, from 10--1515 to 10to 1088 ss


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Integrated Computational Materials Engineering

New paradigm for the efficient design of materials

Comprehensive Integration of Information for allRelevant Materials Phenomena Across Scales of

Time and Space Systems design approach


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4

Current Approaches to Multi-scale Modeling

Concurrent Multiple length-scales modeled with

different but coupled numerical tools

The coupling is performed concurrently

Example: MD+FE

Pros: Minimal information loss True multi-scale

Cons: System specific

Hand shaking critical

Still need to fit parameters

MD Force Fields


5/10

5

Current Approaches to Multi-scale Modeling (II) Hierarchical

Relevant properties are calculated at

proper length scale Information is passed to next scale up as

parameters and constitutive relations

Pros: It is possible to go from electronic structure

level to macro scale

Robust approach Cheaper computationally

Cons:

Information loss when making connectionsbetween length scales


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My Focus: Thermodynamics

Understanding of phase stability Phase diagram prediction

Prediction of properties through ab initio methods

Calculation of driving forces for transformations

Assist alloy/materials design

Kinetics

Prediction of kinetic properties (diffusion rates, for

example)

Prediction of time evolution of complexmicrostructures

Micro/nano-structure design through computation


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7


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Hierarchical Multi-scale Materials Modeling andComputational Materials Design

Ab Initio/MD Methods

CALPHAD

Phase-Field

Crystal StructuresCrystal Structures

ThermoThermo--mechanicalmechanical

PropertiesProperties Kinetic PropertiesKinetic PropertiesBulk/Surface PropertiesBulk/Surface Properties

DatabasesPhenomenology

Long-rangedInteractions

MicrostructuralMicrostructuralEvolutionEvolution

MesoscaleMesoscalePhenomenaPhenomena

MicrostructureResponse

ab

c

PowderCell2.0


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Design of light Al-Si Alloys viaFirst-Principles Methods

Hydrogen Storage in Multi-layeredNanostructured Mg thin films

Phase Diagram

Site preference of H in Mg thin films

Vibrational Properties

Electronic

Structure

Biphase diagram of Mg/Nb multilayers

Mgbcc/NbbccMghcp/Nbhcp

Mghcp/Nbbcc

Biphase diagram of Mg/Nb multilayersBiphase diagram of Mg/Nb multilayers

Mgbcc/NbbccMghcp/Nbhcp

Mghcp/Nbbcc

Bulk-Mg (hcp-Mg)

Charge Density across Mg plane

(0 0 )ELF across Mg Plane ELF across O-site ELF across T-site

Mg Mg

O-site T-site

Bulk-Mg (hcp-Mg)


(0 0 )ELF across Mg Plane ELF across O-site ELF across T-site

Mg Mg

O-site T-site


(0 0 )ELF across Mg Plane ELF across O-site ELF across T-siteCharge Density across Mg plane

(0 0 )Charge Density across Mg plane

(0 0 )ELF across Mg PlaneELF across Mg Plane ELF across O-siteELF across O-site ELF across T-siteELF across T-site

Mg Mg

O-siteO-site T-siteT-site

Thermodynamic ModelsOf Nuclear Fuel Materials

Phase Diagram in Np-Zr System

Phase-Field Simulation of Pb-free Soldering for GreenManufacturing

Growth of Intermetallic Compounds

Shape Memory Alloys forActive Materials

0 . 9 1 . 0 1 . 1 1 . 2 1 . 3 1 . 4

c / a r a t i o

0 . 0 0

0 . 0 2

0 . 0 4

0 . 0 6

0 . 0 8

0 . 1 0

0 . 1 2

0 . 1 4

e

n

e

r

g

y

,

e

V

0 %

1 %

2 %

3 %

4 %

5 %

Shape Memory Effects Energy Landscape

Electronic

Structure

Phase Diagrams

Next GenerationAdvanced High StrengthSteels for Improved Fuel

Economy

b

Multi-component Phase Diagrams

Multi-component Phase Diagrams

Microstructural Design ofThermoelectric Materials

Bi-phase Diagrams


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Current Collaborations Computational-Experimental Synergies:

Shape Memory Alloys (I. Karaman, TAMU)

Advanced High Strength Steels (I. Karaman, TAMU)

Mg-based Multi-layered Hydrogen Storage Materials (X. Zhang, TAMU) Lead-Free Soldering for Green Manufacturing (Eagar, MIT)

High Temperature Properties of Metals (Radovic, TAMU)

Computational Synergies across Methods/Scales:

High Temperature Properties of Metals (Cagin, TAMU)

Phase Stability in Nuclear Fuel Materials (Turchi, LLNL)

Development of Open Source Codes:

The Gibbs project (object oriented materials thermodynamics) (Garcia,Purdue)

International Collaborations: CINVESTAV (Mexico)

Multi-scale modeling of solidification in Al-Si-Sr alloys

Electronic structure of nano-films

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