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Computational Thermodynamics and Kinetics 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)

Materials Modeling---Multiple Length (and time) Scales


electrons atoms

mesoscale

continuum

From 10-10 to 100m, from 10-15 to 108 s


2/18

Integrated Computational Materials Engineering

New paradigm for the efficient design of materials Comprehensive Integration of Information for all Relevant Materials Phenomena Across Scales of Time and Space Systems design approach

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
4

MD Force Fields

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:
5

Information loss when making connections between length scales

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 complex microstructures Micro/nano-structure design through computation

Hierarchical Multi-scale Materials Modeling and Computational Materials Design


Crystal Structures

Ab Initio/MD Methods

Thermo-mechanical Properties
b a c

Po wderCell 2.0

Bulk/Surface Properties

Kinetic Properties

Phenomenology

CALPHAD

Databases

Phase-Field Microstructural Evolution

Long-ranged Interactions Mesoscale Phenomena

Microstructure Response

Design of light Al-Si Alloys via First-Principles Methods

Hydrogen Storage in Multi-layered Nanostructured Mg thin films

Thermodynamic Models Of Nuclear Fuel Materials

Mghcp/Nbhcp

Mgbcc/Nbbcc

Mghcp/Nbbcc

Biphase diagram of Mg/Nb multilayers

Phase Diagram

Electronic Structure

Vibrational Properties
Bulk-Mg (hcp-Mg)

Bi-phase Diagrams
O-site T-site

Mg

Mg

Phase Diagram in Np-Zr System


ELF across O-site ELF across T-site

Phase-Field Simulation of Pbfree Soldering for Green Manufacturing

Charge Density across Mg plane (0 0 )

ELF across Mg Plane

Site preference of H in Mg thin films

Shape Memory Alloys for Active Materials


0.14 0.12 0.10

Next Generation Advanced High Strength Steels for Improved Fuel Economy

0% 1% 2% 3% 4% 5%

energy, eV

0.08

0.06

0.04 0.02 0.00 0.9 1.0 1.1 1.2 c/a ratio 1.3 1.4

Growth of Intermetallic Compounds

Shape Memory Effects

Energy Landscape

Multi-component Phase Diagrams

Microstructural Design of Thermoelectric Materials

Phase Diagrams Electronic Structure

Multi-component Phase Diagrams

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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