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
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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).

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ISSN: 2053-2733

Volume 81| Part 2| March 2025|

https://doi.org/10.1107/S2053273325000403

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