Please watch videos of the Integrated Nano Material Analysis GUI Advance/NanoLabo in actual use.
01. Search for structure information files
Materials registered in the Materials Project and PubChem can be searched for in Advance/NanoLabo by specifying the compositional formula or SMILES. Here we search for materials with the compositional formula TiO2 . By typing the formula in the search window and pressing enter, a list of candidates will be displayed. The 3D models in the list of candidates can be viewed from different perspectives by using the mouse.
02. Making input file
By double-clicking on a material in the candidate list in Advance/NanoLabo, a screen to create the input file for the calculation job will be displayed. All the operations related to the setting of the calculation conditions can be handled in the GUI of Advance/NanoLabo. Here we select rutile titania ( TiO2 ) and set SCF calculation conditions.
The solver is set by default to Quantum Espresso (first-principle calculation) but can be changed to Advance/PHASE (first-principle calculation) or LAMMPS (classical dynamics calculation).
03. Structural optimization calculation
Structural optimization is the process of finding an energetically stable crystal structure by relaxing the structure so that the forces acting on the lattice or atoms in unit cell become sufficiently small. The demo video below shows the process of searching for structure information files, performing structural optimization calculation and displaying the results for silicon carbide (SiC) crystal.
04. Display of density of states
Density of states (DOS) can be calculated and analyzed. The density of states is the number of states allowed per unit energy and used to analyze electronic states such as band gaps and charge transfer. It is also possible to display the density of states for each atomic species. In the demo video below, the density of states for Si and C atoms in silicon carbide (SiC) crystal are shown separately.
05. Display band structure
In the analyzation of the electronic states of solid materials, the band structure is as important as the density of states. Band diagram is a plot of the energy eigenvalues corresponding to high symmetric points of Brillouin zone (e.g. Γ-point and X-point). In the demo video below, the band structure of silicon carbide (SiC) crystal is calculated.
06. Molecular dynamics calculation
Advance/NanoLabo supports not only structural optimization calculations but also ab initio molecular dynamics (AIMD) calculations. In the demo video below, the dynamics of potassium nitrate ( KNO3 ) crystal at 773K is simulated.
07. Making of the super cell model
Super cell models can be easily created from unit cell models. In the demo video below, a super cell model is generated by scaling a zirconia (ZrO2) unit cell by a factor of three isotropically.
08. Making of the slab model
A slab model can be created from a unit cell by specifying the Miller index and the thickness of the vacuum layer. Slab models can be used for calculations as surface or interface models. In the demo video below, a slab model of a (111) surface of zirconia ( ZrO2 ) is created.
09. Change of the displayed structure design
It is possible to change the display design of the crystal viewer from the default settings. In the demo video below, the atomic model is changed (Ball & Stick model → Stick model) and the background color is changed (grey → light blue). It is also possible to change colors of each atomic species and hide the legend and coordinate axes.
10. Phonon calculation
Advance/NanoLabo supports the calculation of phonons (lattice vibrations). You can specify q-points and execute calculation and visualization of the vibrational modes. In the demo video belowe, we calculate the vibrational modes and infrared spectra of the isolated methanol molecule ( CH3OH ).
11. Small molecule adsorption on the surface
In Advance/NanoLabo, you can easily create computational models in which small molecules are adsorbed on surfaces just by specifying adsorbates, adsorption sites, and coverage. In the demo video below, oxygen atoms are adsorbed on a platinum surface.
12. Solvent molecule packing
Advance/NanoLabo has a function to fill voids of models with molecules, and this function can be used to create explicit solvent models. In the demo video below, a slab model of sodium chloride (NaCl) is filled with water molecules and ethanol molecules.
13. Molecular dynamics calculation with LAMMPS
Advance/NanoLabo also supports classical molecular dynamics (classical MD) calculations using LAMMPS as a solver, and Advance/NanoLabo’s extensive modelling functions can be used to configure models for classical MD calculations.
In the demo video below, MD simulation of aluminium (Al) single crystal is performed. The calculation scheme is as follows. First, the structure is optimized. Then, temperature is increased from 1 K to 3000 K and finally decreased from 3000 K to 1 K. Like this, different calculation schemes can be consecutively applied. NVT ensemble is used as statical ensemble in the demo video below.
14. Interface builder
Advance/NanoLabo includes a modeling function that enables you to create solid-solid interfaces from bulk structures easily. In the demo video below, we configured a solid-solid interface model of an α-alumina (001) surface and a lithium fluoride (111) surface.
This function is available only in the Pro version. For more information on the licensing structure, please see the product page.