CASTEP Software.pptx

Materials studio Software Introduction

1. CASTEP Software Introduction to Material Studio

2. Supervisor Mam Wajeehah Shahid Submitted by Muhammad Mohsan Zohaib

3. “ Starting in the name of Allah, the most Merciful, the most beneficial ”

4. Introduction CASTEP is a state-of-the-art quantum mechanics-based program designed specifically for solid-state materials science. Materials Studio is a modeling and simulation environment designed to allow to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. With it one can construct, manipulate and view models of molecules, crystalline materials, surfaces, polymers, and mesoscale structures. Materials Studio includes quantum, atomistic (or “classical”), mesoscale, and statistical methods that enable one to evaluate materials at various particle sizes and time scales. It also includes tools for evaluating crystal structure and crystal growth.

5. Cont

6. What is Material Studio ? Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly accelyrs ), a firm specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular dynamic simulation and quantam mechanics. This software is used in advanced research of various materials, such as polymers, carbon monotubes , catalysts, metals, ceramics by universities, research centers and high tec companies. It is a client server model software.

7. Visualization of CASTEP Material Studio

8. Visualization of CASTEP Material Studio

9. Tasks in CASTEP The CASTEP module allows you to perform first-principles quantum mechanical calculations in order to explore the properties of crystals and surfaces in the solid state. CASTEP can currently perform several different tasks : Single-point energy calculation Geometry optimization Molecular dynamics Elastic constants calculations Transition state search Transition state confirmation Properties Each of these calculations can be set up so that it generates specified chemical and physical properties. An additional task, known as a properties calculation, allows you to restart a completed job to compute additional properties that were not calculated as part of the original run.

10. CASTEP Properties The CASTEP Properties task allows you to compute electronic, structural, and vibrational properties after the completion of a single-point energy, geometry optimization, or dynamics run on a 3D periodic system. The properties that can be generated by CASTEP are : Band Structure: Electronic eigenvalues along high symmetry directions in the Brillouin zone are calculated non-self-consistently for both valence and conduction bands, using electronic charge densities and potentials generated during the simulation. Core level spectroscopy: Electronic energies on the Monkhorst -Pack mesh of k-points and the matrix elements for electronic interband transitions are calculated, either with or without core holes. Density of states: Electronic eigenvalues on a fine Monkhorst -Pack grid are calculated non- selfconsistently for both valence and conduction bands, using electronic charge densities and potentials generated during the simulation . Electron density difference: The electron density difference with respect to either a linear combination of the atomic densities or a linear combination of the densities of sets of atoms contained in the structure is calculated . Electron localization function: A simple measure of electron localization in atomic and molecular systems. Electronic excitations (TD-DFT): Electronic excitations for molecules in a box calculated using the time-dependent density functional theory (TD-DFT).

11. Cont NMR: Chemical shielding tensors and electric field gradients are calculated . Optical properties: Matrix elements for electronic interband transitions are calculated. The CASTEP Analysis dialog can be used to generate grid and chart documents containing measurable optical properties. Orbitals: Information about electronic wavefunctions is provided. This allows you to visualize 3D distribution of various electronic states (orbitals). This information is required also for visualization of STM profiles . Phonons: For phonon dispersion runs, phonon frequencies and eigenvectors along high symmetry directions in the Brillouin zone are calculated. In the case of phonon density of states calculations, phonon frequencies and eigenvectors are computed on a Monkhorst -Pack grid. This information is required during analysis to display total and projected (partial) phonon densities of states. It is alsoused to calculate thermodynamic properties including atomic displacement parameters, which allow. Polarizability, IR and Raman spectra: The optical ( ω = ∞ ) and dc ( ω = 0 ) dielectric permittivity or the optical ( ω = ∞ ) and static ( ω = 0 ) molecular polarizability, along with infrared or Raman intensities (response to an electric field in the infrared range) are calculated. Permittivity is relevant for solid materials , while polarizability and infrared intensities are relevant to molecules prepared using thesupercell approach.

12. Cont Population analysis: Mulliken analysis and Hirshfeld charge analysis is performed. Mulliken bond populations and angular momentum-resolved atomic charges (as well as magnetic moments for spinpolarized calculations ) are calculated. Optionally, the weights required for partial density of states (PDOS ) calculations are generated. Hirshfeld atomic charges are produced. Stress: The stress tensor is calculated and written to a seedname.castep file. This information is useful if, for example, you perform a geometry optimization run in which cell parameters are fixed and you want to check how far the lattice is from equilibrium. For instance, a supercell study of a point defect should be carried out with the fixed cell that corresponds to the theoretical ground state of the given system. The value of the stress after geometry optimization gives an indication of the magnitude of the elastic effects associated with the supercell approximation.

13. Different Builders

14. Different Builders

15. Different Builders

16. Different Builders

17. Non Cluster Builders

18. Cont

19. Materials Modeling

20. Why Modeling Structures, processes and properties are numerically simulated fully or in part on fundamental laws of physics. Besides modeling stable molecules some method may be used to model also short lived species(unstable intermediates and transition states) Important in supporting or replacing experimental studies

21. What is Material Simulation ?

22. Multiscale Modeling

23. Issues that Simulation can address

24. Modeling and Simulation Methods Quantam Mechanics Atomistic Modeling Mesoscale Modeling Crystal Modeling Correlation Methods

25. What can be calculated ? Segregation Interfacial Tension Stress Tensor Bulk Viscosity Shear Viscosity Temprature dependence of miscibility Critical Micelle concentration Pressure Bead Correlation Diffusivities

26. Molecular Modeling

27. Molecular Modeling

28. Other Crystallographic Tools Morphology: prediction of the morphology of the crystal starting from atomic structure of crystal (crystal structure, surface stability, aids the development of tailor made additives) Polymorph Predictor: prediction of potential polymers directly from the molecular structure.

29. Other Modules in Material Studio Absorption locator Amorphous cell Blends Conformers Scripting Sorption

30. Absorption Locator

31. Amorphous Cell

32. Blends

33. Conformers

34. Scripting

35. Sorption

36. CASTEP Modeling Disorders Many crystal structures possess static positional disorder. Materials Studio allows you to model disorder by defining mixture atoms. Mixture atoms Atomic sites in a disordered crystal can be described in terms of a hybrid atom, which consists of two or more element types. The relative concentrations can be set for any number of atoms, where the total concentration must be 100%. The mixture atoms description is the most often used representation of solid solutions, metallic alloys, disordered minerals, and so on.

37. Technical limitations Current implementation of the molecular dynamics (MD) algorithms in CASTEP is not yet compatible with the virtual crystal approximation (VCA) formalism, which is used to model disorder in solids. None of the MD schemes (NVE, NPT, and so on) work for disordered crystals in the current version. The following properties are unavailable for disordered systems: Population analysis Vibrational properties (phonon dispersion, phonon density of states) Optical properties In addition, geometry optimization based on damped MD is not available (since MD itself is not allowed). Atom occupancy cannot be used with the current CASTEP implementation of the virtual crystal approximation (VCA). Partial atom occupancy can be considered as a special case of a mixture atom, where one part of the mixture is an atom of "nothing". This case is not supported for a number of technical and fundamental reasons.

38. Cont The limitations listed above fall into three categories: Properties that are ill-defined or do not make sense at all for mixture atoms (population analysis, vibrational properties). Features where the calculations might be possible, but which require more theoretical work ( optics, partial atomic occupancies). Features that are blocked for purely technical reasons (molecular dynamics). These limitations are imposed by the user interface; if you attempt a run using a combination of settings which is not allowed, a message box explaining why the run cannot be carried out will be displayed when you select Run or Save Files .