mtex examples with data

I have been doing a bit of play using mtex to look at some EBSD data which I previous exported to .ctf format. mtex is an open source (GPL) software, which written for the commercial matlab software. The mtex package comes along with several examples and tutorials which can be read within matlab or over the http-internet-web.

Example scripts for using mtex are also available to download from the recently published paper “On Three-Dimensional Misorientation Spaces” by Krakow etal. published in Proceedings of the Royal Society A, 473, 2017.

Scripts and EBSD data for the case studies in the paper are available here:

Scripts for producing other figures in the paper (explaining orientation relations etc.) are available from the mtex website here (along with other examples):

Screenshot from 2018-06-11 19-56-55


Control of texture in materials using mtex /matlab at Sandvik

Dr Claes Olsson from Sandvik AB’s Materials Technology division explained at the Matlab expo 2016 how Sandvik has used the MTEX toolbox for analyzing and modeling crystallographic textures by means of pole figure and EBSD data. The software has been integrated into the work of the Materials Technology division allowing an auditable methodology for quality control, meeting standards to supply to their nuclear customers (e.g. in case of rolling zircalloy with controlled texture). Initial example of use was with pole figure data collected with a diffractometer, but they have also used the software to analyse EBSD data.
Screenshot from 2018-06-07 19-42-12
A video of the presentation can be seen here:
Screenshot from 2018-06-07 19-39-32
Slides can be found here:
Mtex is a free toolbox released under the GNU GPL 2, which works inside the commercially available matlab environment.

Top Ranking Journals in Metallurgy (google Journal Impact Factors)

Publication h5-index h5-median
1. Materials Science and Engineering: A 56
2. Metallurgical and Materials Transactions A 38
3. Intermetallics 36
4. Materials Characterization 30
5. Transactions of Nonferrous Metals Society of China 30
6. International Journal of Refractory Metals and Hard Materials 28
7. ISIJ International 28
8. Journal of Materials Engineering and Performance 27
9. Metallurgical and Materials Transactions B 27
10. Materials Science and Technology 24
11. Journal of Thermal Spray Technology 24
12. Science and Technology of Welding and Joining 23
13. Archives of Metallurgy and Materials 20
14. Journal of Iron and Steel Research, International 19
15. Steel Research International 19
16. Metals and Materials International 18
17. Metalurgija 17
18. Oxidation of Metals 16
19. International Journal of Minerals, Metallurgy, and Materials 16
20. Journal of Materials Research and Technology 15

British library Oral History Collection

Harry Bhadeshia fans shouldn’t overlook this important resource:

Harry Bhadeshia – Oral history of British science

Harry Bhadeshia British Library

Harry Bhadeshia British Library

Properties of a nanostructured bainitic steel

In some recent work, we produced a nanostructured steel was produced using a clean steel-making technique. Hoping that applying VIM-VAR processing would achieve better mechanical properties by reducing tramp elements, like sulphur and phosphorous. Resulting in less problems of embrittlement by these elements and by manganese sulphide inclusions, etc.

No doubt these steels have impressive combinations of properties. We had the chance to measure many different mechanical properties of the same batch of steel. Only complicated by the fact that we were trying to develop heat treatments to improve the properties at the same time.

These results have been published in Materials Science and Technology, here:

The maximum strength of the material recorded was 2.2 GPa at yield, with an ultimate tensile strength of 2.5 GPa, accompanied by a Charpy impact energy of 5 J, achieved by heat treatment to refine the prior austenite grain size from 145 to 20 µm. This increased the strength by 40% and the Charpy V-notch energy more than doubled. In terms of resistance of the hardness to tempering, the behaviour observed was similar to previous alloys. Despite reducing the hardness and strength, tempering was observed to reduce the plane-strain fracture toughness.

Royal Societies Inspiring Scientists

The Royal Society put together some student resources on Inspiring British scientists with minority ethnic heritage. My Supervisor Harry Bhadeshia is twice as inspiring as the rest, as you can see from the Royal Societies Tweet:

Royal Soc Inspiring Scientists

Royal Soc Inspiring Scientists

Link to resources

Overheating the i7 620M processor in my laptop (Lenovo T410)

Having fun causing my laptop to shutdown trying to run some density functional theory code (CASTEP) on my laptop. Usually firefox is the culprit.

I installed cpufreq tools which seem to make no difference.

Installing thermald seems to help.

The fist time I ran simulations with castep.serial, i.e. compiled to run on one processor core, and it ran fine. To try and speed up calculations I managed to compile using intel ifort and supporting mpi. I actually managed to slow down the calculation the first time trying to run on 4 cores… the i7-620M only has 2 cores, but supports hyper-threading to add an additional 2 virtual cores.

After that I also need to make sure I don’t do a bandstructure calculation using multi-cores again, CASTEP will happily perform the calculation on 4 cores, but the output file informs there is no parallelisation implemented yet for this task.

This command lets me know temperatures, fanspeed, cpu frequency etc.

watch -n 2 -d cpufreq-info -c 0 -fm; cpufreq-info -c 1 -fm; cpufreq-info -c 2 -fm; cpufreq-info -c 3 -fm; sensors

Running castep.serial compiled with gfortran / fftw3 ?

Pseudo atomic calculation performed for Ni 3d8 4s2

Converged in 38 iterations to a total energy of -1355.3473 eV

Charge spilling parameter for spin component 1 = 0.20%
Charge spilling parameter for spin component 2 = 0.27%

Initialisation time = 17.13 s
Calculation time = 2663.64 s
Finalisation time = 0.42 s
Total time = 2681.19 s
Peak Memory Use = 397444 kB

Running castep.mpi compiled with ifort / mkl

Pseudo atomic calculation performed for Ni 3d8 4s2

Converged in 38 iterations to a total energy of -1355.3473 eV

Charge spilling parameter for spin component 1 = 0.20%
Charge spilling parameter for spin component 2 = 0.27%

Initialisation time = 10.33 s
Calculation time = 996.47 s
Finalisation time = 1.26 s
Total time = 1008.06 s
Peak Memory Use = 430140 kB

You will notice I haven’t yet tried mpi with gfortran or serial with ifort. These are just the options I tried so far. Also thermal management was different between these two calculations. But it seems playing around with compilation, thermal management, and using parallelisation can more than double the speed of the calculations.

System details:
3.16.0-4-amd64 #1 SMP Debian 3.16.7-ckt25-2+deb8u3 (2016-07-02) x86_64 GNU/Linux