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Arroyave - IIMEC
Arroyave - IIMEC
Arroyave - IIMEC
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)
mesoscale
continuum
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
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
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
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
Ab Initio/MD Methods
Thermo-mechanical Properties
b a c
Po wderCell 2.0
Bulk/Surface Properties
Kinetic Properties
Phenomenology
CALPHAD
Databases
Microstructure Response
Mghcp/Nbhcp
Mgbcc/Nbbcc
Mghcp/Nbbcc
Phase Diagram
Electronic Structure
Vibrational Properties
Bulk-Mg (hcp-Mg)
Bi-phase Diagrams
O-site T-site
Mg
Mg
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
Energy Landscape
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