Interaction in the LaB6-CrB2 system

Ordan’yan, S. S.; Paderno, Yu. B.; Nikolaeva, E. E.; Khoroshilova, I. K.

doi:10.1007/bf00796605

Cited by 16 publications

(8 citation statements)

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“…The pairwise potential approximation for non-bonded van der Waals interactions leads to the following relationship for the total system energy, (10) in which the hetero-atomic interactions are given by the E MÁB and E elec energies. In ionic systems, it is common for hetero-atomic potentials to be described by a combination of an attractive Coulomb, repulsive van der Waals, and attractive van der Waals interactions, the latter generally being negligible in comparison.…”

Section: Hetero-atomic Interactionmentioning

confidence: 99%

“…Alkaline earth hexaborides (AEB 6 ) are a subset of the more general class of metal hexaborides (MB 6 ) containing a divalent metal cation (e.g., Ca, Sr, Ba) located at the central site of a body-centered cubic (BCC) type lattice. Like all other MB 6 compounds, they share in the attractive features of low density, low thermal expansion coefficients, low work functions, chemical inertness, high melting points, and high values of hardness [1][2][3][4][5][6][7][8][9][10] and can be synthesized in a variety of ways. 7,[11][12][13][14] Current practical uses for AEB 6 materials include neutron radiation absorbents, protective surfaces, high temperature structures, and wear-resistant parts, 14,15 and present research is aimed at finding new applications (e.g., light-weight armor 16 and n-type thermoelectric materials 17 ).…”

Section: Introductionmentioning

confidence: 99%

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Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

et al. 2015

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Alkaline earth hexaborides are thermoelectric materials with unique thermophysical properties that have a broad variety of applications with great potential for new uses in fields such as light-weight armor development, gas storage, and n-type thermoelectrics. In this work, we introduce a modeling framework to simulate the basic mechanical behavior of these materials with molecular dynamics. We use a combination of density functional theory, molecular dynamics, and optimization methods to produce a set of interatomic potentials which can describe accurately the equilibrium energetics and mean-square displacements of atoms within these bulk hexaborides. The model works particularly well for hexaborides with large cations.

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Section: Hetero-atomic Interactionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

et al. 2015

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“…One of the major applications as an electron emitter is in the construction of single crystal and polycrystalline cathodes for electron beam instruments, , mass spectrometry, and space applications . More recently, these materials are finding applications as field emitters at nanoscale levels − and because of their nanostructured nature are also excellent as light absorbing materials in the near-infrared region. − Other properties and potential applications include their use for improving the abrasive resistance in convector applications; , these materials also have high chemical inertness, low density, low thermal expansion coefficients, low volatility, high melting points, and high hardness values. ,− …”

Section: Introductionmentioning

confidence: 99%

Phase Stability Analysis of Ternary Alkaline-Earth Hexaborides: Insights from DFT Calculations

Schmidt

Koch

Misture

et al. 2018

ACS Appl. Electron. Mater.

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We present a phase stability analysis of ternary mixtures of alkaline-earth hexaborides using insights from DFT calculations to determine the effect of homogeneity on properties including stability and domain formation. We find that linear mixing rules and Vegard’s law type, describe very well octahedral volumes, inter and intraoctahedral bond lengths, lattice constants, bulk moduli, cation–facial distances for the mixtures of M x 1M1–x 2B6, where M k can be Ca, Ba, or Sr, and composition (x) ranges from 0 to 1. In general, variations are less than 5% of the calculated mixture properties with positive deviations, except the interoctahedral boron bond lengths in systems with Ba. We find that doping with lighter cations may be an effective means of strengthening MB6 materials. Electronic structure calculations predict that the lattice constants and interoctahedral bond lengths with a mixture are identical, as the degree of homogeneity increases, indicative of formation of a single phase. However, bond lengths within the boron framework are found to be heavily dependent upon the local cation environment, and energies taken at absolute zero suggest phase splitting as a general tendency for certain stoichiometric ratios, in particular, for compositions at the 50% levels, which is in agreement with experimental evidence. The phase shifted regions are likely the product of the slight mismatch between interoctahedral bonds. These nanoregimes are interpreted as regions that have not yet fully mixed.

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“…[1][2][3][4][5][6][7][8][9][10] Current usage of these materials includes areas such as field-electron emitters, electrical coatings for resistors, transition metal catalysts, high energy optical systems, and sensors for high-resolution detectors. [11][12][13] Utilizing their unique properties may open the door to exciting new applications, including gas storage and separation technologies, near-infrared sensors, 14 solar energy harvesting, 15 and high-temperature sensors.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio and Molecular Dynamics-Based Pair Potentials for Lanthanum Hexaboride

2015

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Lanthanum hexaboride (LaB 6 ) is a well-known refractory ceramic with unique mechanical and electrochemical behavior, leading to a diverse array of possible attractive applications.In this work, we present and discuss the development of interatomic potentials for LaB 6 using a combination of density functional theory with molecular dynamics simulations. Density functional theory is employed to acquire energetic and dynamic data of the atoms in various configurations and environments. Lattice inversion techniques are then combined with other optimization procedures to yield potentials which can accurately capture the lattice dynamics -mean-square displacements and equilibrium energetics of the system as a function of temperature.

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Interaction in the LaB6-CrB2 system

Cited by 16 publications

References 0 publications

Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides

Phase Stability Analysis of Ternary Alkaline-Earth Hexaborides: Insights from DFT Calculations

Ab Initio and Molecular Dynamics-Based Pair Potentials for Lanthanum Hexaboride

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