Ab initio prediction of stable nanotwin double layers and 4O structure in Ni2MnG

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F16%3APU121683" target="_blank" >RIV/00216305:26210/16:PU121683 - isvavai.cz</a>

Výsledek na webu

<a href="http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.224108" target="_blank" >http://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.224108</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.94.224108" target="_blank" >10.1103/PhysRevB.94.224108</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio prediction of stable nanotwin double layers and 4O structure in Ni2MnG

Popis výsledku v původním jazyce

The ab initio electronic structure calculations of the Ni2MnGa alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double layers, i.e., oppositely oriented nanotwins consisting of two (101) lattice planes of nonmodulated martensitic structure. It exhibits the lowest occupation of density of states at the Fermi level. The total energy 1.98 meV/atom below the energy of nonmodulated martensite is achieved within structural relaxation by shifting Mn and Ga atoms at the nanotwin boundaries. The same atomic shift can also be found in other martensitic nanotwinned or modulated structures such as 10M and 14M, which indicates the importance of the nanotwin double layer for the stability of these structures. Our discovery shows that the nanotwinning or modulation is a natural property of low-temperature martensitic phases in Ni-Mn-Ga alloys.

Název v anglickém jazyce

Ab initio prediction of stable nanotwin double layers and 4O structure in Ni2MnG

Popis výsledku anglicky

The ab initio electronic structure calculations of the Ni2MnGa alloy indicate that the orthorhombic 4O structure exhibits the lowest energy compared to all known martensitic structures. The 4O structure is formed by nanotwin double layers, i.e., oppositely oriented nanotwins consisting of two (101) lattice planes of nonmodulated martensitic structure. It exhibits the lowest occupation of density of states at the Fermi level. The total energy 1.98 meV/atom below the energy of nonmodulated martensite is achieved within structural relaxation by shifting Mn and Ga atoms at the nanotwin boundaries. The same atomic shift can also be found in other martensitic nanotwinned or modulated structures such as 10M and 14M, which indicates the importance of the nanotwin double layer for the stability of these structures. Our discovery shows that the nanotwinning or modulation is a natural property of low-temperature martensitic phases in Ni-Mn-Ga alloys.

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

<a href="/cs/project/LO1202" target="_blank" >LO1202: NETME CENTRE PLUS</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2016

Kód důvěrnosti údajů

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

Název periodika

PHYSICAL REVIEW B

ISSN

1098-0121

e-ISSN

—

Svazek periodika

94

Číslo periodika v rámci svazku

22

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

6

Strana od-do

„224108-1“-„224108-6“

Kód UT WoS článku

000391009600001

EID výsledku v databázi Scopus

2-s2.0-85007427144