First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216305%3A26210%2F14%3APU109040" target="_blank" >RIV/00216305:26210/14:PU109040 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1103/PhysRevB.89.184103" target="_blank" >http://dx.doi.org/10.1103/PhysRevB.89.184103</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1103/PhysRevB.89.184103" target="_blank" >10.1103/PhysRevB.89.184103</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path

Popis výsledku v původním jazyce

The influence of Co and Cu doping on Ni-Mn-Ga Heusler alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. Single-element doping and simultaneous doping by both elements are investigated in Ni50-xCoxMn25-yGa25-zCuy+z alloys, with dopant concentrations x, y, and z up to 7.5 at. %. Doping with Co in the Ni sublattice decreases the (c/a)NM ratio of the nonmodulated (NM) martensite, but it simultaneously increases the cubic phase stability with respect to the NM phase. Doping with Cu in the Mn or in Ga sublattices does not change the (c/a)NM ratio significantly and it decreases the cubic phase stability. For simultaneous doping by Co in the Ni sublattice and Cu in the Mn or Ga sublattices, the effects of the individual dopants are independent and about the same as for the single-element doping. Thus, the (c/a)NM ratio can be adjusted by Co doping while the phase stability can be balanced by Cu doping, resulting in stable martensite with a reduced (c/a)NM. The local stability of the cubic phase with respect to the tetragonal deformation can be understood on the basis of a density-of-states analysis.

Název v anglickém jazyce

First-principles study of Co- and Cu-doped Ni2MnGa along the tetragonal deformation path

Popis výsledku anglicky

The influence of Co and Cu doping on Ni-Mn-Ga Heusler alloy is investigated using the first-principles exact muffin-tin orbital method in combination with the coherent-potential approximation. Single-element doping and simultaneous doping by both elements are investigated in Ni50-xCoxMn25-yGa25-zCuy+z alloys, with dopant concentrations x, y, and z up to 7.5 at. %. Doping with Co in the Ni sublattice decreases the (c/a)NM ratio of the nonmodulated (NM) martensite, but it simultaneously increases the cubic phase stability with respect to the NM phase. Doping with Cu in the Mn or in Ga sublattices does not change the (c/a)NM ratio significantly and it decreases the cubic phase stability. For simultaneous doping by Co in the Ni sublattice and Cu in the Mn or Ga sublattices, the effects of the individual dopants are independent and about the same as for the single-element doping. Thus, the (c/a)NM ratio can be adjusted by Co doping while the phase stability can be balanced by Cu doping, resulting in stable martensite with a reduced (c/a)NM. The local stability of the cubic phase with respect to the tetragonal deformation can be understood on the basis of a density-of-states analysis.

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/ED0002%2F01%2F01" target="_blank" >ED0002/01/01: NETME Centre (Nové technologie pro strojírenství)</a><br>

Návaznosti

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

Rok uplatnění

2014

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

89

Číslo periodika v rámci svazku

18

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

„184103-1“-„184103-9“

Kód UT WoS článku

000335560200001

EID výsledku v databázi Scopus

2-s2.0-84900475157