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Mechanical properties of solids: density functional theory ry calculations Artem Kabanov SCTMS Samara, Russia ver. 1.0 Early history ry Solids Solids Deformations Deformations Deformations Deformations Deformations Elastic

  1. Mechanical properties of solids: density functional theory ry calculations Artem Kabanov SCTMS Samara, Russia ver. 1.0

  2. Early history ry

  3. Solids

  4. Solids

  5. Deformations

  6. Deformations

  7. Deformations

  8. Deformations

  9. Deformations Elastic deformations Plastic deformations

  10. Deformations Elastic deformations Plastic deformations

  11. Deformations

  12. Some math formulas

  13. Some math formulas

  14. Some math formulas

  15. Some math formulas

  16. Some math formulas

  17. Some math formulas

  18. Some math formulas

  19. Bir irch-Murnaghan equation

  20. Bir irch-Murnaghan equation

  21. stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching

  22. stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching

  23. stress (σ) – strain (ε) relation stress - force per unit area strain - resulting compression/stretching

  24. stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching

  25. stress ( σ ) – strain ( ε ) rela lation stress - force per unit area strain - resulting compression/stretching 6 comp. 21 comp.

  26. DFT calculations of elastic properties

  27. VASP code & ela lastic constants INCAR KPOINTS POTCAR POSCAR

  28. VASP code & ela lastic constants INCAR IBRION = 6 KPOINTS ISIF >= 3 POTCAR POSCAR POTIM = 0.015 +/- NFREE = Integer (usually 2 / 4 )

  29. VASP code & ela lastic constants IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 2 POTIM = A

  30. VASP code & elastic constants IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 4

  31. VASP code & ela lastic constants IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 2

  32. VASP code & ela lastic constants POTIM = 0.001÷0.015

  33. VASP in input/output as an example

  34. VASP in input/output as an example Al. LDA results Al. GGA results

  35. Bulk & Shear moduli

  36. Bulk & Shear moduli

  37. Bulk & Shear moduli B(T) for Li VASP+PHONOPY

  38. Bulk & Shear moduli

  39. Some useful rela lations Newton-Laplace equation: Soft and fragile materials: Young's modulus: Correlations with melting point: Poisson's ratio: percentage of elastic anisotropy:

  40. Thank you for attention

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