Brittani Scholarship Fund Partners

Public·15 members

How to Use Level-Set Equations to Generate Any TPMS-Based Lattice with MSLattice Software

Lattice Parameter Calculation Software: A Guide for Researchers

Lattice parameters are important characteristics of crystalline materials that describe the size and shape of the unit cell. They can be determined experimentally by various methods, such as X-ray diffraction (XRD), neutron diffraction, electron diffraction, or scanning probe microscopy. However, these methods often require expensive equipment, skilled operators, and time-consuming procedures. Therefore, many researchers rely on software programs that can calculate the lattice parameters from the XRD data.

lattice parameter calculation software free 14

Download Zip

In this article, we will review some of the free software programs that can be used to calculate the lattice parameters from the XRD data, and compare their features, advantages, and limitations. We will also introduce a new software program called MSLattice, which can generate uniform and graded lattices based on triply periodic minimal surfaces (TPMS), a class of nature-inspired materials with topology-driven properties.

UnitCell

UnitCell is a free software program developed by a Cambridge Earth Sciences group (TJB Holland and SAT Redfern). It can calculate the lattice parameters from the XRD data by using a least-squares refinement method. It can handle various crystal systems, such as cubic, tetragonal, orthorhombic, hexagonal, trigonal, monoclinic, and triclinic. It can also plot the observed and calculated XRD patterns, and export the results in various formats.

UnitCell is easy to use and has a user-friendly interface. It can be downloaded from this link. However, UnitCell has some limitations, such as:

It can only handle single-phase XRD data.

It cannot handle peak overlap or background subtraction.

It cannot handle preferred orientation or microstrain effects.

It cannot handle non-linear effects such as thermal expansion or pressure dependence.

GSAS

GSAS (General Structure Analysis System) is a free software package for the refinement of structural models to both x-ray and neutron diffraction data. It was developed by Allen C. Larson and Robert B. Von Dreele at Los Alamos National Laboratory. It can calculate the lattice parameters from the XRD data by using a Rietveld refinement method. It can handle various crystal systems, as well as non-crystalline materials such as glasses or polymers. It can also handle multiple phases, peak overlap, background subtraction, preferred orientation, microstrain effects, non-linear effects, and more.

GSAS is a powerful and versatile software package that can perform various types of analyses on XRD data. It can be downloaded from this link. However, GSAS has some drawbacks, such as:

It has a steep learning curve and requires a lot of user input.

It has a complex and outdated interface that is not very user-friendly.

It requires additional software programs for graphical display and data manipulation.

MSLattice

MSLattice is a new free software program for generating uniform and graded lattices based on triply periodic minimal surfaces (TPMS). It was developed by Oraib Al-Ketan and Rashid K. Abu Al-Rub at Khalifa University of Science and Technology. It can design lattices and surfaces based on TPMS using two approaches: sheet networks and solid networks. It allows users to control the type of TPMS topology, relative density, cell size, relative density grading, cell size grading, and hybridization between lattices. These features make MSLattice a complete design platform for users in different engineering disciplines, especially in applications that employ additive manufacturing (3D printing) and computational modeling.

MSLattice is a novel and innovative software program that can create complex and functional lattices based on TPMS. It can be downloaded from this link. However, MSLattice has some limitations, such as:

It cannot calculate the lattice parameters from the XRD data directly.

It requires the level-set approximation equation for any TPMS-based lattice that is not included in its library.

It cannot handle non-TPMS-based lattices or surfaces.

Conclusion

In this article, we have reviewed some of the free software programs that can be used to calculate the lattice parameters from the XRD data. We have also introduced a new software program called MSLattice that can generate uniform and graded lattices based on triply periodic minimal surfaces (TPMS). We have compared their features, advantages, and limitations. We hope that this article will help researchers to choose the best software program for their needs and applications.

Match!

Match! is a free software program that can calculate the lattice parameters from the XRD data. It was developed by Crystal Impact and is based on the original Match! program by Thomas Bergmann. It can perform phase identification by comparing the XRD pattern with a reference database of known crystal structures. It can also refine the lattice parameters, peak profile parameters, background, and scale factors by using a Le Bail or a Rietveld refinement method. It can handle various crystal systems, as well as non-crystalline materials such as amorphous or nanocrystalline phases.

Match! is a comprehensive and user-friendly software program that can be used to calculate the lattice parameters from the XRD data. It can be downloaded from this link. However, Match! has some limitations, such as:

It requires an internet connection to access the reference database.

It cannot handle multiple phases with overlapping peaks.

It cannot handle preferred orientation or microstrain effects.

It cannot handle non-linear effects such as thermal expansion or pressure dependence.

Fullprof

Fullprof is a free software program that can calculate the lattice parameters from the XRD data. It was developed by Juan Rodriguez-Carvajal at Institut Laue-Langevin. It can perform a Rietveld refinement of structural models to both x-ray and neutron diffraction data. It can handle various crystal systems, as well as non-crystalline materials such as glasses or polymers. It can also handle multiple phases, peak overlap, background subtraction, preferred orientation, microstrain effects, non-linear effects, and more.

Fullprof is a sophisticated and flexible software program that can be used to calculate the lattice parameters from the XRD data. It can be downloaded from this link. However, Fullprof has some drawbacks, such as:

It has a steep learning curve and requires a lot of user input.

It has a complex and outdated interface that is not very user-friendly.

It requires additional software programs for graphical display and data manipulation.

GSASII

GSASII is a free software program that can calculate the lattice parameters from the XRD data. It was developed by Robert B. Von Dreele and Brian H. Toby at Argonne National Laboratory. It is an updated version of GSAS that incorporates new features and improvements. It can perform a Rietveld refinement of structural models to both x-ray and neutron diffraction data. It can handle various crystal systems, as well as non-crystalline materials such as glasses or polymers. It can also handle multiple phases, peak overlap, background subtraction, preferred orientation, microstrain effects, non-linear effects, and more.

GSASII is a powerful and versatile software program that can be used to calculate the lattice parameters from the XRD data. It can be downloaded from this link. However, GSASII has some drawbacks, such as: