Phase stability, elasticity, and theoretical strength of polonium from first principles

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F10%3A00349231" target="_blank" >RIV/68081723:_____/10:00349231 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/10:00049650

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

Phase stability, elasticity, and theoretical strength of polonium from first principles

Original language description

We investigate the stability of Po in its ground-state simple cubic structure (alpha-Po) with respect to the trigonal spiral structure exhibited by Se and Te and to the displacive phase transformations into either tetragonal or trigonal phases. The origin of the phase stability of alpha-Po is elucidated and high elastic anisotropy of alpha-Po is explained as a consequence of its simple cubic structure. Finally, an uniaxial tensile test for loading along the [001] and [111] directions is simulated; the corresponding theoretical tensile strengths calculated within the LDA+SO approach amount to 4.2 GPa and 4.7 GPa, respectively, which are the lowest values predicted in an element so far. According to Pugh and Frantsevich criteria, alpha-Po is predicted tobe ductile. Also a positive value of the Cauchy pressure confirms the metallic type of interatomic bonding.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BM - Solid-state physics and magnetism

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Review. B

ISSN

1098-0121

e-ISSN

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Volume of the periodical

81

Issue of the periodical within the volume

21

Country of publishing house

US - UNITED STATES

Number of pages

19

Pages from-to

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UT code for WoS article

000279088100002

EID of the result in the Scopus database

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