Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F17%3A00478916" target="_blank" >RIV/68081723:_____/17:00478916 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1038/s41524-017-0010-6" target="_blank" >http://dx.doi.org/10.1038/s41524-017-0010-6</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1038/s41524-017-0010-6" target="_blank" >10.1038/s41524-017-0010-6</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg

Popis výsledku v původním jazyce

We have investigated twin boundaries in double-lattice hexagonal close-packed metallic materials, focusing on their atomicngeometry. Combining accurate ab-initio methods and large-scale atomistic simulations we address the following two fundamentalnquestions: (i) What are the possible intrinsic twin boundary structures in hcp crystals? (ii) Are these structures stable against smallndistortions? In order to help end a decade-long controversy over the experimental observations of the atomic structures of twinnboundaries, we have determined the energetics, spectra, and transition mechanisms of the twin boundaries. Our results confirmnthat the mechanical stability controls structures which are observed

Název v anglickém jazyce

Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg

Popis výsledku anglicky

We have investigated twin boundaries in double-lattice hexagonal close-packed metallic materials, focusing on their atomicngeometry. Combining accurate ab-initio methods and large-scale atomistic simulations we address the following two fundamentalnquestions: (i) What are the possible intrinsic twin boundary structures in hcp crystals? (ii) Are these structures stable against smallndistortions? In order to help end a decade-long controversy over the experimental observations of the atomic structures of twinnboundaries, we have determined the energetics, spectra, and transition mechanisms of the twin boundaries. Our results confirmnthat the mechanical stability controls structures which are observed

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2017

Kód důvěrnosti údajů

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

Název periodika

NPJ Computational

ISSN

2057-3960

e-ISSN

—

Svazek periodika

3

Číslo periodika v rámci svazku

FEB

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

7

Strana od-do

—

Kód UT WoS článku

000426826600001

EID výsledku v databázi Scopus

2-s2.0-85041664134