Journal ArticleDOI
Prediction of the zirconium hydride precipitation barrier with an anisotropic 3D phase-field model incorporating bulk thermodynamics and elasticity
M.J. Welland,S.M. Hanlon +1 more
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In this paper, a phase-field model was developed to elucidate a long-standing question about zirconium hydride nucleation by extending the applicability of bulk equilibrium thermodynamics to the nanoscale.About:
This article is published in Computational Materials Science.The article was published on 2020-01-01. It has received 9 citations till now. The article focuses on the topics: Zirconium hydride & Nucleation.read more
Citations
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Journal ArticleDOI
Quantifying hydrogen concentration in the vicinity of zirconium hydrides and deformation twins
TL;DR: In this paper, a coupled mass diffusion and crystal plasticity finite element approach is used to investigate the effects of localized stresses that develop during formation of zirconium hydrides on the redistribution of hydrogen atoms in the ZIRconium matrix.
Journal ArticleDOI
A first principles investigation of the hydrogen-strain synergy on the formation and phase transition of hydrides in zirconium
I. Cheik Njifon,E. Torres +1 more
TL;DR: In this article, a model for the nucleation of hydrides in terms of the thermodynamic and strain conditions has been determined from the examination of interstitial H configurations in hcp-Zr ( α -Zr).
Book ChapterDOI
Computational thermochemistry of nuclear fuel
TL;DR: The ability to predict the chemical behavior of nuclear fuel provides a mechanism to inform decision-making processes at the engineering design stage, operations, and also safety analyses as discussed by the authors, which can potentially be used to explore chemical extraction processes involving various minerals at the mining and milling stage, fluorination processes during conversion, controlling oxidizing/reducing environments during fuel fabrication, and finally the behavior of spent nuclear fuel in a repository, which may include possible groundwater contamination.
Journal ArticleDOI
Modelling the interactions of zirconium hydrides
TL;DR: In this paper , the effects of hydride length and width on the stress-assisted diffusion of hydrogen atoms towards hydrides tips were investigated using a coupled diffusion-crystal plasticity finite element approach.
Journal ArticleDOI
Simple Method of Including Density Variation in Quantitative Continuum Phase-Change Models
TL;DR: In this article , a hyperelastic contribution to the thermodynamic potential generalizes the lattice constraint while permitting composition, temperature, and phase-dependent specific volumes, and they compare the results of models implementing this paradigm to those with lattice constraints by examining the composition and size-dependent equilibrium of a Ni-Cu nanoparticle.
References
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Journal ArticleDOI
Free Energy of a Nonuniform System. I. Interfacial Free Energy
John W. Cahn,John E. Hilliard +1 more
TL;DR: In this article, it was shown that the thickness of the interface increases with increasing temperature and becomes infinite at the critical temperature Tc, and that at a temperature T just below Tc the interfacial free energy σ is proportional to (T c −T) 3 2.
PETSc Users Manual
Satish Balay,Shrirang Abhyankar,Mark F. Adams,Jed Brown,Peter R. Brune,Kristopher R. Buschelman,Lisandro Dalcin,Alp Dener,Eijkhout,William Gropp,Dmitry Karpeyev,Dinesh K. Kaushik,Matthew G. Knepley,Dave A. May,L. Curfman McInnes,Richard T. Mills,Todd Munson,Karl Rupp,Patrick Sanan,Barry Smith,Stefano Zampini,Hong Zhang +21 more
TL;DR: The Portable, Extensible Toolkit for Scientific Computation (PETSc), is a suite of data structures and routines for the scalable (parallel) solution of scientific applications modeled by partial differential equations that supports MPI, and GPUs through CUDA or OpenCL, as well as hybrid MPI-GPU parallelism.
Book ChapterDOI
The Continuum Theory of Lattice Defects
TL;DR: In this paper, the authors present a discussion on the continuum theory of lattice defects, which is the usual theory of elasticity modified to include internal stress, and discuss some of the background principles and illustrates them by specific examples.
Journal ArticleDOI
Single-Crystal Elastic Moduli and the hcp → bcc Transformation in Ti, Zr, and Hf
E. S. Fisher,C. J. Renken +1 more
Journal ArticleDOI
DOLFIN: Automated Finite Element Computing
Anders Logg,Garth N. Wells +1 more
TL;DR: A library aimed at automating the solution of partial differential equations using the finite element method, from which low-level code is automatically generated, compiled and seamlessly integrated with efficient implementations of computational meshes and high-performance linear algebra.
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