Beryllium and Beryllium Compounds

Petzow, G.; Aldinger, Fritz; Jönsson, Sigurd; Preuss, Otto P.

doi:10.1002/14356007.a04_011

Cited by 4 publications

(6 citation statements)

References 34 publications

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“…A simulation cell of 1596 atoms was used. The resulting melting temperature of 3200 ± 50 K agrees fairly well with the observed one of 2670 K [36].…”

Section: Tested Propertiessupporting

confidence: 84%

“…At ambient conditions beryllium is a metal with a hcp structure. The value of its c/a-ratio is much smaller than the ideal hcp one, 1.5677 compared to 1.63 [36]. At high pressures and at zero pressures just before melting it is seen to transform into the body centred cubic structure [37,38].…”

Section: Berylliummentioning

confidence: 89%

“…The different parameter sets are found in table 1, together with the Be-C, Be-H and hydrocarbon sets. [36]. This Be 2 C is ionic and its structure is cubic antifluorite, which can be described as carbon atoms occupying fcc sites and beryllium atoms forming a cubic sublattice inside.…”

Section: Berylliummentioning

confidence: 99%

“…The α i jk parameter is zero except for the hydrocarbons for which it equals α = 4.0, (but α CCC = 0) and α BeBeBe = 0.85 within the Be-Be I potential. ω CCH = 0.339 46, ω CHC = 2.945 86, ω HHC = 4.544 15, ω HCH = 0.220 06 and all other ω = 1.0. properties (for instance binding and elastic features) are concerned they have only been able to conclude that it has a high melting temperature (∼2670 K [36]) and that its bulk modulus is slightly larger than that of SiC (B = 233 GPa) [40]. Given this situation, proper testing of the transferability of the potential against experiments cannot be done, and the fitting database mainly comprises values obtained using our own DFT calculations.…”

Section: Be-c Only One Intermediate Phase Of Beryllium Carbon Has Bee...mentioning

confidence: 99%

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Interatomic potentials for the Be–C–H system

Björkas

Juslin

Timkó

et al. 2009

J. Phys.: Condens. Matter

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Analytical bond-order potentials for beryllium, beryllium carbide and beryllium hydride are presented. The reactive nature of the formalism makes the potentials suitable for simulations of non-equilibrium processes such as plasma-wall interactions in fusion reactors. The Be and Be-C potentials were fitted to ab initio calculations as well as to experimental data of several different atomic configurations and Be-H molecule and defect data were used in determining the Be-H parameter set. Among other tests, sputtering, melting and quenching simulations were performed in order to check the transferability of the potentials. The antifluorite Be(2)C structure is well described by the Be-C potential and the hydrocarbon interactions are modelled by the established Brenner potentials.

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“…A simulation cell of 1596 atoms was used. The resulting melting temperature of 3200 ± 50 K agrees fairly well with the observed one of 2670 K [36].…”

Section: Tested Propertiessupporting

confidence: 84%

Section: Berylliummentioning

confidence: 89%

Section: Berylliummentioning

confidence: 99%

Section: Be-c Only One Intermediate Phase Of Beryllium Carbon Has Bee...mentioning

confidence: 99%

See 2 more Smart Citations

Interatomic potentials for the Be–C–H system

Björkas

Juslin

Timkó

et al. 2009

J. Phys.: Condens. Matter

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“…Group II-A elements are very important due to their diverse applications in electronics [33], mechanics [34], and military [35]. These elements have two electrons in their outermost shell and easily loose them to make ionic bonds in general.…”

Section: Group Ii-a Based Antiperovskites Materialsmentioning

confidence: 99%

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

Bilal

Jalali-Asadabadi

Ahmad

et al. 2015

Journal of Chemistry

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We present a review on the research developments on the theoretical electronic properties of the antiperovskite materials. The antiperovskite materials have perovskite type structure with the positions of cations and anions interchanged. The electronic structures are used to explain different physical properties of materials; therefore it is crucial to understand band structures and densities of states of materials for their effective use in technology. The theoretical results of the electronic structure of antiperovskites were discussed and compared with the available experimental results to measure the accuracy of the research done so far on these materials. The important physical properties of these compounds like magnetic properties and superconductivity are also highlighted. Nevertheless the thermoelectric properties of these materials are still unexplored except for a few reports which suggest that antiperovskite materials may be potential candidates for thermoelectric generators.

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Life Cycle Assessment of Metals: A Scientific Synthesis

2014

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We have assembled extensive information on the cradle-to-gate environmental burdens of 63 metals in their major use forms, and illustrated the interconnectedness of metal production systems. Related cumulative energy use, global warming potential, human health implications and ecosystem damage are estimated by metal life cycle stage (i.e., mining, purification, and refining). For some elements, these are the first life cycle estimates of environmental impacts reported in the literature. We show that, if compared on a per kilogram basis, the platinum group metals and gold display the highest environmental burdens, while many of the major industrial metals (e.g., iron, manganese, titanium) are found at the lower end of the environmental impacts scale. If compared on the basis of their global annual production in 2008, iron and aluminum display the largest impacts, and thallium and tellurium the lowest. With the exception of a few metals, environmental impacts of the majority of elements are dominated by the purification and refining stages in which metals are transformed from a concentrate into their metallic form. Out of the 63 metals investigated, 42 metals are obtained as co-products in multi output processes. We test the sensitivity of varying allocation rationales, in which the environmental burden are allocated to the various metal and mineral products, on the overall results. Monte-Carlo simulation is applied to further investigate the stability of our results. This analysis is the most comprehensive life cycle comparison of metals to date and allows for the first time a complete bottom-up estimate of life cycle impacts of the metals and mining sector globally. We estimate global direct and indirect greenhouse gas emissions in 2008 at 3.4 Gt CO2-eq per year and primary energy use at 49 EJ per year (9.5% of global use), and report the shares for all metals to both impact categories.

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Beryllium and Beryllium Compounds

Cited by 4 publications

References 34 publications

Interatomic potentials for the Be–C–H system

Interatomic potentials for the Be–C–H system

Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory

Life Cycle Assessment of Metals: A Scientific Synthesis

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