Anharmonic thermo-elasticity of tungsten from accelerated Bayesian adaptive biasing force calculations with data-driven force fields

Zhong, Anruo; Lapointe, Clovis; Goryaeva, Alexandra M.; Baima, Jacopo; Athènes, Manuel; Marinica, Mihai-Cosmin

doi:10.1103/physrevmaterials.7.023802

Cited by 2 publications

(5 citation statements)

References 88 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In addition, the simulation results for the WMo alloy at zero temperature are shown together with results from DFT calculations [116]. Unlike many other classical potentials [25,75], the ADP reproduces the temperature behavior of the C 11 and C 12 moduli with good accuracy. However, the accuracy of the ADP in terms of the thermal behavior of C 44 is lower than for C 11 and C 12 .…”

Section: Properties Of Complex Alloysmentioning

confidence: 95%

“…In all other cases, the accuracy of the ADP is mostly the same as that of other interatomic models. Also, the ADP potential correctly predicts the thermal behavior of C 11 and C 12 (see below), which is usually a shortcoming for classical potentials [75]. In general, the worst prediction of elastic moduli was obtained for MTP potential.…”

Section: Bulk Properties and Point Defectsmentioning

confidence: 96%

“…Several recent works [25,75,117] have shown that an accurate description of the thermal behavior of the elastic moduli is a rather difficult task for classical potentials of refractory metals to reproduce. To verify the thermal impact on the elastic properties, we calculated the temperature dependency of C ij for pure metals and equiatomic alloys.…”

Section: Properties Of Complex Alloysmentioning

confidence: 99%

“…However, the accuracy of the ADP in terms of the thermal behavior of C 44 is lower than for C 11 and C 12 . This is not surprising since a correct description of the thermal behavior of C 44 is a challenging task even for some advanced ML models [75,118].…”

Section: Properties Of Complex Alloysmentioning

confidence: 99%

See 3 more Smart Citations

Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys

Starikov,

Grigorev,

Olsson

2024

Computational Materials Science

View full text Add to dashboard Cite

Section: Properties Of Complex Alloysmentioning

confidence: 95%

Section: Bulk Properties and Point Defectsmentioning

confidence: 96%

Section: Properties Of Complex Alloysmentioning

confidence: 99%

Section: Properties Of Complex Alloysmentioning

confidence: 99%

See 2 more Smart Citations

Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys

Starikov,

Grigorev,

Olsson

2024

Computational Materials Science

View full text Add to dashboard Cite

“…where the three tensorial quantities c ijkl , α kl (x) and ω kl (x) in general can also depend on temperature [51]. Symmetrising the derivative of displacements in ( 5) is no longer necessary as the tensor of elastic constants is symmetric with respect to the transposition of its last two indices [50].…”

Section: The Linear Elastic Problem In the Presence Of Radiation Defectsmentioning

confidence: 99%

Finite element models for radiation effects in nuclear fusion applications

Reali,

Dudarev

2024

Nucl. Fusion

View full text Add to dashboard Cite

Deuterium-tritium fusion reactions produce energy in the form of 14.1 MeV neutrons, and hence fusion reactor components will be exposed to high energy neutron irradiation while also being subjected to thermal, mechanical and magnetic loads. Exposure to neutron irradiation has numerous consequences, including swelling and dimensional changes, comparable in magnitude to the peak transient thermal deformations occurring in plasma-facing components. Irradiation also dynamically alters the various thermo-mechanical properties, relating temperature, stress and swelling in a strongly non-linear way. Experimental data on the effect of neutron exposure spanning the design parameter space are very sparse and this highlights the relevance of computer simulations. In this study we explore the equivalence between the body force/surface traction approach and the eigenstrain formalism for treating anisotropic irradiation-induced swelling. We find that both commercial and massively parallelised open source software for finite element method (FEM) simulations are suitable for assessing the effect of neutron exposure on the mechanically loaded reactor components. We demonstrate how two primary effects of irradiation, radiation swelling and the degradation of thermal conductivity, affect the distributions of stress and temperature in the divertor of the ITER tokamak. Significant uncertainties characterising the magnitude of swelling and models for treating it suggest that on the basis of the presently available data, only an order of magnitude estimate can be given to the stress developing in reactor components most exposed to irradiation during service.

show abstract

Anharmonic thermo-elasticity of tungsten from accelerated Bayesian adaptive biasing force calculations with data-driven force fields

Cited by 2 publications

References 88 publications

Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys

Angular-dependent interatomic potential for large-scale atomistic simulation of W-Mo-Nb ternary alloys

Finite element models for radiation effects in nuclear fusion applications

Contact Info

Product

Resources

About