Features

The following features of ElATools are highlighted:

  • 3D Elastic Properties of 3D materials:

    • Bulk modulus

    • Shear modulus

    • Young’s modulus

    • P-wave modulus

    • Poisson’s ratio

    • Pugh ratio

    • Universal anisotropy index (AU)

    • Log-Euclidean anisotropy parameter (AL)

    • Chung-Buessem Anisotropy Index (Ac)

    • Cauchy pressure (Pc)

    • Kleinman parameter New

    • Lame’s first and second parameters New

    • Hardness information New

  • Elastic Properties of 2D materials:

    • Young’s modulus

    • Poisson’s ratio

    • Shaer modulus

    • Area modulus

    • Elastic anisotropy index (A_SU)

    • Ranganathan Elastic anisotropy index (A_Ra)

    • Kube Elastic anisotropy index (A_Kube)

  • Visualization of 3D materials:

    • 3D representation of Bulk modulus (tested)

    • 3D representation of Shear modulus (tested)

    • 3D representation of Linear Compressibiliy (tested)

    • 3D representation of Young modulus (tested)

    • 3D representation of Poisson’s ratio (tested)

    • 3D representation of Pugh ratio (testing)

    • 3D representation of Hardness (testing) New

    • 3D representation of Phase velocity_P, Fast and slow modes (tested) New

    • 3D representation of Group velocity_P, Fast and slow modes (tested) New

    • 3D representation of Power flow angle_P, Fast and slow modes (tested) New

    • 2D Heat map of Bulk modulus (tested) New

    • 2D Heat map of Shear modulus (tested) New

    • 2D Heat map of Linear Compressibiliy (tested) New

    • 2D Heat map of Young modulus (tested) New

    • 2D Heat map of Poisson ratio (tested) New

    • 2D Heat map of Pugh ratio (testing) New

    • 2D Heat map of hardness (testing) New

    • 2D Heat map of Phase velocity_P, Fast and slow modes (tested) New

    • 2D Heat map of Group velocity_P, Fast and slow modes (tested) New

    • 2D Heat map of Power flow angle_P, Fast and slow modes (tested) New

Note

It can produce 2D cuts in any given plane for these properties.

  • Visualization of 2D materials:

    • 2D representation of Young’s modulus (tested)

    • 2D representation of Poisson’s ratio (tested)

    • 2D representation of Shear modulus (tested) New

    • Polar heat-map of Young’s modulus (tested) New

    • Polar heat-map of Poisson’s ratio (tested) New

    • Polar heat-map of Shear modulus (tested) New

  • Advanced option for 2D materials: New

    • rectangular material

    • quadratic material

    • oblique material

  • Interfaces to

    • IRelast code in WEIN2k (For 3D system)

    • Relast2D code in WEIN2k (For 2D system) New

    • Elast code in WEIN2k (For 3D system)

    • AELAS code for VASP (For 2D and 3D systems)

    • ElaStic code for QE, WEIN2k and Exciting (For 3D systems) New

Note

Cij tensor can be used as a input by Cij.dat file for 3D system and Cij-2D.dat for 2D system.

  • Has a database with more than 13000 elastic constants (Cij) for 3D materials.

  • Supports different symmetries

    • Cubic

    • Hexagonal

    • Tetragonal

    • Orthorhombic

    • Rhombohedral

    • Monoclinic

  • Checks stability conditions

    • Stability conditions of 3D systems

    • Stability conditions of 2D systems

  • Supports various output files for visualizing data

    • wrl

    • agr

    • gnu

    • dat

    • html New