Mechanical properties of solids: density functional theory ry - - PowerPoint PPT Presentation

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mechanical properties of solids density functional theory
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Mechanical properties of solids: density functional theory ry - - PowerPoint PPT Presentation

Jun 08, 2023 108 likes •522 views

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

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Mechanical properties of solids: density functional theory ry calculations

Artem Kabanov SCTMS Samara, Russia

  • ver. 1.0
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Early history ry

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Solids

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Solids

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Deformations

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Deformations

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Deformations

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Deformations

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Deformations

Elastic deformations Plastic deformations

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Deformations

Elastic deformations Plastic deformations

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Deformations

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Some math formulas

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Some math formulas

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Some math formulas

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Some math formulas

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Some math formulas

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Some math formulas

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Some math formulas

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Bir irch-Murnaghan equation

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Bir irch-Murnaghan equation

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stress(σ) – strain(ε) rela lation

stress - force per unit area strain - resulting compression/stretching

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stress(σ) – strain(ε) rela lation

stress - force per unit area strain - resulting compression/stretching

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stress(σ) – strain(ε) relation

stress - force per unit area strain - resulting compression/stretching

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stress(σ) – strain(ε) rela lation

stress - force per unit area strain - resulting compression/stretching

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stress(σ) – strain(ε) rela lation

stress - force per unit area strain - resulting compression/stretching 6 comp. 21 comp.

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DFT calculations of elastic properties

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VASP code & ela lastic constants

INCAR KPOINTS POTCAR POSCAR

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VASP code & ela lastic constants

INCAR KPOINTS POTCAR POSCAR IBRION = 6 ISIF >= 3 POTIM = 0.015 +/- NFREE = Integer (usually 2 / 4 )

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VASP code & ela lastic constants

IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 2 POTIM = A

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VASP code & elastic constants

IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 4

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VASP code & ela lastic constants

IBRION = 6 ISIF >= 3 POTIM = 0.015 NFREE = 2

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VASP code & ela lastic constants

POTIM = 0.001÷0.015

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VASP in input/output as an example

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VASP in input/output as an example

  • Al. LDA results
  • Al. GGA results
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Bulk & Shear moduli

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Bulk & Shear moduli

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Bulk & Shear moduli

B(T) for Li VASP+PHONOPY

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Bulk & Shear moduli

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Some useful rela lations

Newton-Laplace equation: Soft and fragile materials:

Correlations with melting point:

Poisson's ratio: Young's modulus: percentage of elastic anisotropy:

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Thank you for attention