Elastic properties of Pd–hydrogen, Pd–deuterium, and Pd–tritium single crystals

Schwarz, R. B.; Bach, H.; Harms, U.; Tuggle, D. G.

doi:10.1016/j.actamat.2004.10.009

Cited by 37 publications

(25 citation statements)

References 27 publications

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“…The minimized energy OC configurations were used to calculate the elastic constants B, C , and C 44 (B, C , and C 44 can be converted from C 11 , C 12 , and C 44 , Table 5 It can be seen that the general trend of how elastic constants vary with composition matches well with the experiments by Schwarz et al [27] Also, the quantitative agreement is very good, especially considering that these experimental values were only weakly used in the fitting process. Several specific features can be noticed: The value of the bulk modulus at high concentrations of hydrogen, i.e.…”

Section: Elastic Constantssupporting

confidence: 66%

“…While these graphs only show measured data for H concentrations outside of the alpha-beta miscibility gap, it is apparent that the trends noticed in our simulations do not agree with these experimental measurements. It is important to note that, although the methods each used to measure elastic constants were quite different, the data presented by both Wolfer [38] and Schwarz et al [27] are consistent with one another.…”

Section: Pd-75%h Pdhsupporting

confidence: 63%

“…Our computationally-determined curve even has a shape similar to the one theorized by Schwarz et al and shown in Fig. 9 of their paper [27]. The value of C 44 , while differing somewhat from the bilinear form supposed by Schwarz et al, does show a decreasing trend over the high hydrogen concentration range of 0.82 ≤ x ≤ 1.…”

Section: Elastic Constantssupporting

confidence: 53%

“…However, Wolfer also notes this behavior for C 11 , which is opposite to the trend seen in our simulation results. Schwarz et al performed more recent measurements for PdH x , PdT x and palladium-deuteride alloys (PdD x ) using ultrasonic experimental techniques [27]. In this article, the authors observe complex behavior for both C and B, shown here in Figure 3.8.…”

Section: Pd-75%h Pdhmentioning

confidence: 69%

“…Analysis of equilibrium structure and binding energy for pure Pd and PdH, as well as H-free and H-covered Pd(001) and Pd(110) surfaces shows good agreement with available experimental data. In addition, they note that bulk modulus decreases as a function of H concentration for the PdH x alloy system, although they also state that Young's modulus values are unchanged by the presence of H, a feature that may not consistent with experiment [27]. They also mention a reduction of mechanical stability due to H that originates from increased ductility and plasticity in regions of high H concentration.…”

Section: Multi-body Potentials By Puska Et Al and Zhong Et Almentioning

confidence: 89%

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Development of an inter-atomic potential for the Pd-H binary system.

Zimmerman¹,

Hoyt

Léonard³

et al. 2007

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Ongoing research at Sandia National Laboratories has been in the area of developing models and simulation methods that can be used to uncover and illuminate the material defects created during He bubble growth in aging bulk metal tritides. Previous efforts have used molecular dynamics calculations to examine the physical mechanisms by which growing He bubbles in a Pd metal lattice create material defects. However, these efforts focused only on the growth of He bubbles in pure Pd and not on bubble growth in the material of interest, palladium tritide (PdT), or its non-radioactive isotope palladium hydride (PdH). The reason for this is that existing inter-atomic potentials do not adequately describe the thermodynamics of the Pd-H system, which includes a miscibility gap that leads to phase separation of the dilute (alpha) and concentrated (beta) alloys of H in Pd at room temperature. This document will report the results of research to either find or develop inter-atomic potentials for the Pd-H and Pd-T systems, including our efforts to use experimental data and density functional theory calculations to create an inter-atomic potential for this unique metal alloy system. This research was funded by the Physics and Engineering Models sub-program of the Advanced Simulation and Computing program conducted at Sandia National Laboratories.

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Section: Elastic Constantssupporting

confidence: 66%

Section: Pd-75%h Pdhsupporting

confidence: 63%

Section: Elastic Constantssupporting

confidence: 53%

Section: Pd-75%h Pdhmentioning

confidence: 69%

Section: Multi-body Potentials By Puska Et Al and Zhong Et Almentioning

confidence: 89%

See 3 more Smart Citations

Development of an inter-atomic potential for the Pd-H binary system.

Zimmerman¹,

Hoyt

Léonard³

et al. 2007

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Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method

Sakagami

Tachikawa

Ishimoto

2020

Int J of Quantum Chemistry

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Detailed information on the H/D isotope effects for adsorption on the surface and absorption in the bulk is important for understanding the nuclear quantum effect. To achieve this, we developed a new theoretical approach, namely, the combined plane wave and localized basis set (CPLB) method. By using the multicomponent quantum chemical method, which takes into account the quantum effect of a proton or deuteron, with the localized part of the CPLB method, direct analysis of the H/D isotope effect about adsorption and absorption is carried out. In this study, we performed a theoretical investigation of the H/D isotope effects for adsorption on a Pd(111) surface and absorption in bulk Pd. We clearly showed an H/D isotope effect on geometry during adsorption and absorption. Our developed CPLB approach is a powerful tool for analyzing the quantum nature of H/D in surface, bulk, and inhomogeneous systems.

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Development of physics based analytical interatomic potential for palladium-hydride

Park

Hijazi

2017

J Mol Model

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Palladium hydrides (Pd-H) research is an important topic in materials research with many practical industrial applications. The complex behavior of the Pd-H alloy system such as phase miscibility gap, however, presents a huge challenge for developing reliable computational models. The embedded atom method (EAM) offers an advantage of computational efficiency and being suited to the metal-hydride system. We propose a new EAM interatomic potential for the complete mathematical modeling of palladium hydride. The present interatomic potential well predicts the lattice constant, cohesive energy, bulk modulus, other elastic constants, and stable alloy crystal structures during molecular dynamics simulations. The phase miscibility gap is also accurately predicted for the Pd-H system using the present potential. To our knowledge, only two Pd-H EAM potentials were used for predicting the phase miscibility gap for the PdH system. The predicted values from these works, however, considerably deviated from the experimental result, which hinders further application to the palladium hydride system. The present potential is reliably accurate and can be used to study the Pd-H system with its compete description of the mathematical formalism.

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Elastic properties of Pd–hydrogen, Pd–deuterium, and Pd–tritium single crystals

Cited by 37 publications

References 27 publications

Development of an inter-atomic potential for the Pd-H binary system.

Development of an inter-atomic potential for the Pd-H binary system.

Hydrogen/deuterium adsorption and absorption properties on and in palladium using a combined plane wave and localized basis set method

Development of physics based analytical interatomic potential for palladium-hydride

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