Deconvoluting thermomechanical effects in X-ray diffraction data using machine learning

Lim, R.E.; Shang, S.-L.; Chuang, C.; Phan, T.Q.; Liu, Z.-K.; Pagan, D.C.

doi:10.1107/S2053273325000403

Acta Crystallographica Section A
Acta Crystallographica
Section A FOUNDATIONS AND ADVANCES

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 16
(a) Temperature-dependent cubic single-crystal elastic moduli $[\bar{C}_{ij}]$ of AM IN625 calculated using DFT-based quasi-harmonic analysis (QHA) and quasi-static analysis (QSA). (b) Bulk modulus B (black line) and shear modulus G (black dashed line) calculated from the DFT single-crystal elastic moduli. Also shown are the bulk modulus B (red dots) and shear modulus G (blue dots) used as input for the thermomechanical model (TM model).

FOUNDATIONS
ADVANCES

ISSN: 2053-2733

Volume 81| Part 2| March 2025| Pages 137-150

https://doi.org/10.1107/S2053273325000403

Open

access

Follow Acta Cryst. A

Search IUCr Journals		doi		Advanced search
Author		volume	page

Copyright © International Union of Crystallography
Home Contact us Site index About us Partners and site credits Help Terms of use Privacy and cookies

The IUCr is a scientific union serving the interests of crystallographers and other scientists employing crystallographic methods.