Category: XRD

Crystalmaker Software Suite for 2024!

Capabilities of the crystalmaker software suite

The MCF has purchased the crystalmaker software suite for the GT community. This software suite can model and simulate diffraction data, simulate diffraction patterns, and more. OIT will be updating the software codes for download, but you can also reach out to David Tavakoli (atavakoli6 @ gatech.edu) using a GT email address.

Crystalmaker lets you simulate x-ray, neutron or TEM diffraction patterns from single crystals – and compare with observed data in the same window. SingleCrystal interfaces with CrystalMaker, so as you rotate a crystal structure in CrystalMaker, its simulated diffraction pattern and stereographic projection rotate in SingleCrystal. SingleCrystal features easy measurement and auto-indexing tools, high-resolution graphics and powerful data output. The software runs natively on Apple Silicon as well as older, Intel systems (Universal Binary).

The codes will shortly be able to be downloaded from the OIT website, but can be requested from David Tavakoli (atavakoli6 @ gatech.edu) if mailed from a Georgia Tech email address.

New Rigaku Miniflex in the MCF

Demonstrations this Friday, August 12, 3:00-6:00PM

Interior View of Miniflex

The benchtop XRD from Rigaku is now available for use in the MCF and is on SUMS! More information about the instrument can be found here! This Friday, August 12, from 3:00-6:00, David Tavakoli will be demonstrating the capabilities of the newest XRD on campus. If you have samples you would like to try or are curious and want to know more, please make an appointment.

XRDs moving on March 6-March11, 2022

Hello everyone,

Our current set of XRD instruments, while capable and well-maintained, are beyond their design lifetime and – save for the Empyrean – are no longer supported by the OEM.  At the same time, we have had extensive conversations with faculty on campus who want to do more advanced XRD measurements than our current tools will support.
To address both issues:  We have some big news to share. With the financial and technical support of the EVPR and Prof. M. Mourigal, the MCF is acquiring three new XRD systems from Rigaku to be housed in the Marcus Microanalysis lab in the MCF.  This acquisition will add or extend capabilities for:
  • Cryo measurements (down to LHe temps)
  • PDF measurements
  • Auto-samplers for multi-sample measurements.
Though there will be a learning curve for the new data analysis SW, researchers will be able to do that analysis on their own computers instead of having to use the one central system in the MCF lab.
Not to bury the lede, but to prepare for the installation of the the XRDs, the existing PANalytical instruments will be moving to the Paper Tricentennial Building the week of March 6th. We anticipate that they will be down from March 6 to March 10, and should be available for use by Monday, March 13th. Please plan to complete your XRD work by Sunday, March 5th. 
There will be a transition of MCF support from the Panalytical systems to the Rigaku systems over the rest of calendar year 2022, but there should always be an operational PXRD and single-crystal system available in the MCF.

We want to stress that we are not losing any currently available capabilities and are adding several advanced measurement modes.  The new instruments give us flexibility to augment with additional capabilities over time.

Please contact David Tavakoli or another member of the MCF staff if you have any questions or concerns.

The MCF has acquired the new codes for the Crystalmaker Software suite and it is available for download for students and staff at Georgia Tech! The crystalmaker suite will enable you to create crystal models, simulate XRD patterns, and generate CIFs. For the codes, please contact David Tavakoli (david.tavakoli@mse.gatech.edu) from a GT email address. The codes will also be available from OIT in the new year.

More information can be found here.

New Crystalmaker Software Suite for 2021

The Crystalmaker Software suite is available for download for students and staff at Georgia Tech! The crystalmaker suite will enable you to create crystal models, simulate XRD patterns, and generate CIFs. For the codes, please contact David Tavakoli (david.tavakoli@mse.gatech.edu) from a GT email address.

Rigaku Virtual Conference on XRD and XRF August 4-6!

Rigaku will be hosting a virtual conference on XRD and XRF this week that is free to register here!

Due to the COVID-19 induced cancellations of the Microscopy & MicroAnalysis, Denver X-ray, and American Crystallographic Association physical conferences this summer, Rigaku will be live webcasting a 3-day virtual Analytical X-ray Convention from our laboratory facility in Texas. The webcasts will take place Tuesday 8/4 – Thursday 8/6 and will feature live seminars on X-ray techniques and live instrument demonstrations.

Enjoy the presentations on Channel 1 (XRD), Channel 2 (XRF) and Channel 3 (X-ray Microscopy), and make sure to stop by our Concierge Booth on Channel 4 to say hello, live video chat, and participate in some fun events. We will be announcing upcoming Channel 4 events on the channel itself and via our Rigaku twitter feed (@rigaku, hashtag #RAXC2020), which you can view see on the right to keep up to date with what is going on.

Check the starting times for each day in the program, as different channels have different starting times. All four channels will be broadcast simultaneously and you can move among the four booths using the channel links.

Note that the three guest presentations—to be given by Rigaku sponsors—will all take place on channel 3. This has been updated on the program schedule.

Webinar: Focus on Battery Research: Studying Battery Cathode Materials Using X-Ray Diffraction

Tuesday, April 22: 10:30-11:30AM.

The cathode in a lithium-ion battery undergoes unique electrochemical reactions as lithium enters and leaves the atomic structure of the intercalated lithium compound. The intricacies of this reaction are one source of degradation and, therefore, an opportunity to improve performance. X-ray diffraction and scattering is well-suited to study these atomic phase changes, as well as a tool to understand and optimize the pathways that lithium uses to move through the cathode. However, studying battery materials requires special considerations that are different than the routine powder diffraction measurement.

This webinar, hosted by Malvern PANalytical will review the information that X-ray diffraction and scattering provides and discuss special considerations for experimental design such as selecting an X-ray tube, measurement geometry, and sample holder. We will then show examples of how these considerations are applied to cathode material analysis, including Rietveld refinement to quantify phase mixtures and atomic structure, pair distribution function analysis to examine local structural defects, and phase analysis of thick (10mm) commercial pouch cells, and in operando analysis of LFP based batteries to track phase changes during discharge and charging.

You can sign up for it here.

Speakers

Dr. Scott Speakman – Principal Scientist Malvern Panalytical
and Dr. Reeves-McLaren of The University of Sheffield

More information

– Who should attend?
Those working within the field of battery research or manufacturing or anyone interested in X-ray Diffraction of materials.
– What will you learn?
You will be educated on the X-ray diffraction and scattering application of lithium-ion batteries, including: Electrochemical reactions and atomic phase changes, with discussion on the special considerations needed for this application.

 

SingleCrystal for Mac and Windows is now released!

The client for SingleCrystal is now out of Beta and available for GT users! If you would like the license, please send an email to David.Tavakoli@mse.gatech.edu from your GT mailing address!

As a reminder, all of the Crystalmaker software suite is available for Georgia Tech and we hope that you are well, safe, and healthy!

From the classroom to the laboratory to the synchrotron: SingleCrystal is the easiest way to visualize and understand diffraction properties of crystals. SingleCrystal 4 lets you simulate multi-phase X-ray, neutron and electron diffraction patterns, display reciprocal lattice sections and construct stereographic projections of planes or vectors. By combining a simulated pattern with an observed diffraction image, you can auto-index the pattern and determine the orientation of your crystal.

Webinar – XRD Masterclass 1 – Characterization Of Amorphous API

Webinar from Malvern PANalytical – XRD Masterclass 1 – Characterization Of Amorphous API 

Small molecule drug products often face multiple development challenges, common amongst which are those relating to solubility, stability and manufacturability.

The Developability Classification System (DCS) provides useful guidelines for selecting a formulation technology, based on assessment of the drug’s fundamental properties and dose expectations. APIs which fall under Class 1 (good solubility, good permeability) were discovered and delivered to the market early on.

Nowadays, the majority of small molecule drug candidates are poorly soluble and belong to Class 2 (a & b). For these molecules, solid-form screening and new formulation types are required to create competitive pharmaceutical products.

In the search for more soluble or bioavailable forms, different types of drug formulations are being  considered, including nanoparticles, amorphous solid dispersions, co-crystals and drug carrier systems. In this webinar, we’ll focus on amorphous formulations and address the following questions:

• Are amorphous compounds which are obtained in different experimental conditions the same?
• Are they free of nano-crystalline material and are they truly amorphous?
• What are the best ways of quantifying low and high amorphous content?
• How we can we use X-ray diffraction to answer these, and more, questions?

The MCF will be playing this webinar in the MCF Lobby but if you would like to register for this and watch it on your own computer, you can register here.

Date: February 20 2020

Time: 10:30 – 11:30

Crystalmaker Software Suite for 2020

The MCF has renewed the site license for the Crystalmaker Software Suite (Crystal Maker, Single Crystal, Crystal Diffract)

For more information about what the software is capable of, please visit the company website here.

OIT has updated their website with the new codes for 2020 but you can also email David.Tavakoli at mse.gatech.edu from a gatech email address for them as well.