Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics

Moore, Alexander P.; Beeler, Benjamin; Deo, Chaitanya; Baskes, M. I.; Okuniewski, Maria A.

doi:10.1016/j.jnucmat.2015.10.016

Cited by 48 publications

(20 citation statements)

References 179 publications

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“…There are however a few discrepancies that can be attributed to the MEAM having a lower melting point than the EAM and the experimental melting point of 1407.95K [16]. We estimate that the MEAM melting point is between 1325-1350K [27], while the EAM has a melting point around 1500K [41]. The QMD melting point was not given [40].…”

Section: Bcc and Liquid Umentioning

confidence: 61%

“…Atomistic simulations are performed using molecular dynamics and Monte Carlo simulations combined with the Zr MEAM potential developed by Moore et al [27]. Molecular dynamics results in step by step time snapshots of the atomic locations using the classical equations of motion, where the force on each atom is calculated using the interatomic semi-empirical MEAM potential.…”

Section: Computational Proceduresmentioning

confidence: 99%

“…Using atomistic simulations we attempt to understand these microstructural effects through analyzing small configurations of U-Zr alloys and looking for thermodynamic driving forces and unit mechanisms of ordering and phase separation. U-Zr interactions are described by a recently developed interatomic potential that is capable of computing several thermodynamic properties of the U, Zr, and U-Zr metals and alloys [27].…”

Section: Introductionmentioning

confidence: 99%

“…In 2013, Moore et al [34] introduced a preliminary bcc U-Zr modified embedded atom method (MEAM) potential; however, it was unable to capture much of the experimental high temperature thermodynamics, and in 2015, Moore et al [27]…”

Section: Introductionmentioning

confidence: 99%

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Atomistic mechanisms of morphological evolution and segregation in U-Zr alloys

et al. 2016

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In many metallic alloys, complex microstructures form as a consequence of local atomic ordering that depends on the processing path. This research uses an atomistic approach to study microstructural morphology and evolution in order to investigate how temperature and alloy concentration affect ordering. A semi-empirical Modified Embedded Atom Method (MEAM) is used in conjunction with molecular dynamics (MD) and Monte Carlo (MC) simulations to investigate the properties and equilibrium configurations of the high temperature body-centered-cubic (bcc) uranium-zirconium (U-Zr) alloys. Atomic simulations conducted with the MEAM potential show the thermodynamic driving force to the lamellar structure for the melt-casted U-rich alloys and the finely acicular microstructure of the water quenched U-rich alloys. In addition, when the U-rich U-Zr alloy is equilibrated at a lower temperature, the lamellar/acicular microstructures begin to spheroidize, as observed in experiments. In the intermediate Zr concentration region, the ordering seen is able to facilitate the structure to the partially ordered δ-UZr 2 phase seen experimentally. Lastly, the Zr-rich region is able to successfully show the thermodynamic driving force to the acicular, Widmanstätten, and martensitic needles type microstructures observed experimentally. These simulations are able to successfully replicate some of the fundamental thermo-physical and microstructural characteristics following fabrication and irradiation of the U-Zr metallic fuels.

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Section: Bcc and Liquid Umentioning

confidence: 61%

Section: Computational Proceduresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Atomistic mechanisms of morphological evolution and segregation in U-Zr alloys

et al. 2016

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“…We choose, as an example on which to test our SA procedure, a recently developed interatomic potential of uranium zirconium alloys (15,16). This potential is based on the Modified Embedded Atom Method (MEAM) (17), which is an extension of the Embedded Atom Method (EAM) (18).…”

Section: Introductionmentioning

confidence: 99%

Understanding the uncertainty of interatomic potentials’ parameters and formalism

Moore

Deo

Baskes

et al. 2017

Computational Materials Science

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A sensitivity analysis of the modified embedded atom method (MEAM) potential for bodycentered-cubic uranium and zirconium was performed in order to examine and understand the uncertainty in the parameters and formalism of the interatomic potential. The sensitivity analysis was conducted using one-at-a-time (OAT) sampling of the parameters and how they affected the ground state, thermal, and alloy structural and thermodynamic properties. The performed analysis was able to uncover the properties that can be easily varied or adjusted like the lattice constant, and the properties that had little variance like the heat capacity. The observed analysis on the ground state properties was found to correspond well with previously published results, after which the thermal and alloy properties were examined. A new method of categorizing changes in the alloy properties was developed that allows for the discrimination of bonding behaviors, determining if the strength of the bonding between atoms changed or if the manner in which they were bonded together changed.

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Interatomic Potentials for Nuclear Materials

Devanathan¹

2020

Handbook of Materials Modeling

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Atomistic modeling of high temperature uranium–zirconium alloy structure and thermodynamics

Cited by 48 publications

References 179 publications

Atomistic mechanisms of morphological evolution and segregation in U-Zr alloys

Atomistic mechanisms of morphological evolution and segregation in U-Zr alloys

Understanding the uncertainty of interatomic potentials’ parameters and formalism

Interatomic Potentials for Nuclear Materials

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