LEGUT, Dominik, Martin FRIÁK and Mojmír ŠOB. Phase stability, elasticity, and theoretical strength of polonium from first principles. Physical Review B. USA: The American Physical Society, 2010, vol. 81, No 21, p. "nestrankovano", 19 pp. ISSN 1098-0121. doi:10.1103/PhysRevB.81.214118.
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Basic information
Original name Phase stability, elasticity, and theoretical strength of polonium from first principles
Name in Czech Fázová stabilita, elasticita a teoretická pevnost polonia z prvních principů
Authors LEGUT, Dominik (203 Czech Republic), Martin FRIÁK (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, guarantor, belonging to the institution).
Edition Physical Review B, USA, The American Physical Society, 2010, 1098-0121.
Other information
Original language English
Type of outcome Article in a journal
Field of Study 10302 Condensed matter physics
Country of publisher United States of America
Confidentiality degree is not subject to a state or trade secret
Impact factor Impact factor: 3.774
RIV identification code RIV/00216224:14310/10:00049650
Organization unit Faculty of Science
Doi http://dx.doi.org/10.1103/PhysRevB.81.214118
UT WoS 000279088100002
Keywords (in Czech) polonium; fázová stabilita; elasticita; teoretická pevnost; výpočty ab initio
Keywords in English polonium; phase stability; elasticity; theoretical strength; ab initio calculations
Tags Ab initio calculations, AKb, elasticity, Phase stability, polonium, rivok, theoretical strength, ZR
Tags International impact, Reviewed
Changed by Changed by: Ing. Zdeňka Rašková, učo 140529. Changed: 20/4/2012 14:54.
Abstract
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 to be ductile. Also a positive value of the Cauchy pressure confirms the metallic type of interatomic bonding.
Abstract (in Czech)
Pomocí výpočtů elektronové struktury z prvních principů je studována stabilita polonia v prosté kubické struktuře (alfa-Po) vzhledem k trigonální spirální struktuře, kterou mají Se a Te, a vzhledem k martenzitickým fázovým transformacím na tetragonální a trigonální fáze. Je vysvětlena stabilita prosté kubické struktury alfa-Po i jeho vysoká elastická anizotropie. Teoretické pevnosti pro tahové namáhání ve směrech [001] a [111] činí 4.2 GPa and 4.7 GPa a jsou to nejnižší hodnoty dosud nalezené pro prvky. Podle Pughova a Frantsevitchova kriteria vychází polonium jako kujný materiál. Také kladná hodnota Cauchzova tlaku potvrzuje kovový charakter vazby.
Links
GA202/06/1509, research and development projectName: Teoretické studium struktury a magnetických vlastností vnitřních rozhraní v kovových materiálech
Investor: Czech Science Foundation, Standard Projects
GA202/09/1786, research and development projectName: Teoretické studium hranic zrn s bodovými poruchami a jejich agregáty
Investor: Czech Science Foundation, Standard Projects
MSM0021622410, plan (intention)Name: Fyzikální a chemické vlastnosti pokročilých materiálů a struktur
Investor: Ministry of Education, Youth and Sports of the CR, Research Intents
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