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HOW TO DEVELOP MODIFIED EMBEDDED ATOM METHOD POTENTIALS

HOW TO DEVELOP MODIFIED EMBEDDED ATOM METHOD POTENTIALS. M. I. Baskes Los Alamos National Laboratory and University of California, San Diego. OUTLINE. Modified EAM (MEAM) Single Element Alloys. _. is obtained from a linear superposition of atomic densities

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HOW TO DEVELOP MODIFIED EMBEDDED ATOM METHOD POTENTIALS

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  1. HOW TO DEVELOP MODIFIED EMBEDDED ATOM METHOD POTENTIALS M. I. Baskes Los Alamos National Laboratory and University of California, San Diego

  2. OUTLINE • Modified EAM (MEAM) • Single Element • Alloys

  3. _ • is obtained from a linear superposition of atomic densities • F andϕare obtained by fitting to the following properties: • Universal Binding Energy Relationship(UBER) • (lattice constant, bulk modulus, cohesive energy) • Shear moduli • Vacancy formation energy • Structural energy differences (hcp/fcc, bcc/fcc) THE EMBEDDED ATOM METHOD IS SEMI-EMPIRICAL embedding energy host electron density pair interaction UBER

  4.   θ        COMPLEX MATERIALS REQUIRETHE ADDITION OF ANGULAR FORCES • EAM uses a linear superposition of spherically averaged electron densities • MEAM allows the background electron density to depend on the local symmetry 

  5. Background Electron Density Universal Binding Energy Relationship UBER Embedding Function Pair Potential MODIFIED EMBEDDED ATOM METHOD (MEAM) 12 parameters + angular screening for the pair potential and electron densities

  6. CONCEPT OF THE SCREENING ELLIPSE LEADS TO A SIMPLE SCREENING MODEL screening ellipse defined by C 2y/rik Cmin and Cmax set limits of screening 2x/rik goes from 0 to 1 smoothly

  7. RECIPE FOR SINGLE ELEMENT • Choose Reference Structure • Assemble Data Base • Associate/Fit Parameters with Data Base • Validate • Iterate

  8. CHOOSE REFERENCE STRUCTURE • Simple Crystal Structure • fcc • bcc • hcp • diamond cubic • Usually Equilibrium Ground State • Must Have Data • Relevant to Simulations

  9. ASSEMBLE DATA BASE • Experiment (reference structure) • Cohesive energy • Lattice constant • Elastic constants • Vacancy formation energy • Stacking fault energy • Thermal expansion • Other phases • First Principles (reference structure) • Energy vs. volume • Other phase relative energies • Transformation path

  10. ASSOCIATE/FIT PARAMETERS WITH DATA BASE (I) • UEOS • Cohesive energy (Ec) • Lattice constant (re) • Bulk modulus (α) • Thermal expansion (δ) • Partial Electron Density Weights • Vacancy formation energy (t1) • Shear elastic constants (t2) • Stacking fault energy (t3)

  11. ASSOCIATE/FIT PARAMETERS WITH DATA BASE (II) • Embedding Energy Strength (A) • Energy of other phases • Atomic Electron Density Decay • Energy of other phases (β0) • Surface relaxation (β1) • Shear elastic constants (β2) • c/a (β3) • Angular Screening • Energy of other phases • Shear elastic constants

  12. VALIDATE (I –Reference Phase) • Thermal properties • Expansion • Specific heat • Surfaces • Energy • Relaxation • Reconstruction • Point defects • Vacancy mobility • Interstitial • Formation energy • Geometry • Migration energy

  13. VALIDATE (II – Other Phases) • Liquid • Heat of fusion • Density • Melting point • Solid • Relative stability • Lattice constants • Internal relaxation • Elastic constants • Transformation paths

  14. EXPERIMENTAL DATA BASE FOR FE

  15. MEAM PARAMETERS ARE CORRELATED WITH PHYSICAL PROPERTIES

  16. MEAM PARAMETERS FOR FE

  17. MEAM REPRODUCES DATA BASE EXTREMELY WELL

  18. RECIPE FOR A BINARY SYSTEM • Choose Reference Structure • Assemble Data Base • Associate/Fit Parameters with Data Base • Validate • Iterate

  19. CHOOSE REFERENCE STRUCTURE • Simple Crystal Structure • Preferably with 1NN of opposite type • B1 (rock salt –NaCl) • Equilibrium Ground State if Simple • Must Have Data • Relevant to Simulations • stoichiometry • Structure • Derive Analytic Expression for Cross Pair Potential

  20. ASSEMBLE DATA BASE • Experiment or First Principles (reference structure) • Cohesive energy • Lattice constant • Elastic constants • Thermal expansion • Other Phases • Cohesive energy

  21. ASSOCIATE/FIT PARAMETERS WITH DATA BASE • UEOS (reference structure) • Cohesive energy (Ec) • Lattice constant (re) • Bulk modulus (α) • Thermal expansion (δ) • Electron Density Scaling • Elastic constants (ρa0) • Other cohesive energies (ρa0, Cmin, Cmax)

  22. VALIDATE (I –Reference Phase) • Thermal properties • Expansion • Specific heat • Surfaces • Energy • Relaxation • Reconstruction • Segregation

  23. VALIDATE (II –Reference Phase) • Point defects • Vacancy (on A and B sub-lattices) mobility • Interstitial • Formation energy • Geometry • Migration energy

  24. VALIDATE (III – Other Phases) • Liquid • Heat of fusion • Density • Melting point • Solid • Relative stability • Lattice constants • Internal relaxation • Elastic constants • Transformation paths • Dilute heats of solution • Short range order

  25. ISSUES FOR MULTI-COMPONENT SYSTEMS • There are a limited number of free parameters for multi-components • For AB choose ρaB0 • For AC choose ρaC0 • There is no ρ to choose for BC • There are Cmin(A,B,C) and Cmax(A,B,C) to choose • All combinations of A, B, C

  26. TAKE AWAY • MEAM is Parameterized to Facilitate Relatively Easy Function Determination • MEAM Can Quantitatively Reproduce the Fe Data Base Including Phase Transformations

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