Structural disorder and short-range order in full Heusler alloys Fe2VAl and Co2CrAl from first principles calculations

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2019.122100 ◽

2020 ◽

Vol 239 ◽

pp. 122100 ◽

Author(s):

М.G. Kostenko ◽

А.V. Lukoyanov

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Heusler Alloys ◽

Structural Disorder ◽

Range Order ◽

First Principles Calculations ◽

Full Heusler ◽

Full Heusler Alloys

Download Full-text

First-principles calculations to investigate structural, magnetic, electronic and elastic properties of full-Heusler alloys Co2MB (M=V, Mn)

Solid State Communications ◽

10.1016/j.ssc.2021.114426 ◽

2021 ◽

pp. 114426

Author(s):

A. Cheriet ◽

S. Khenchoul ◽

L. Aissani ◽

B. Lagoun ◽

M. Zaabat ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Calculations ◽

Full Heusler ◽

Full Heusler Alloys

Download Full-text

Magnetically driven short-range order can explain anomalous measurements in CrCoNi

Proceedings of the National Academy of Sciences ◽

10.1073/pnas.2020540118 ◽

2021 ◽

Vol 118 (13) ◽

pp. e2020540118

Author(s):

Flynn Walsh ◽

Mark Asta ◽

Robert O. Ritchie

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Nearest Neighbor ◽

Range Order ◽

Magnetic Interactions ◽

First Principles Calculations ◽

Principal Element ◽

Magnetically Aligned

The presence, nature, and impact of chemical short-range order in the multi-principal element alloy CrCoNi are all topics of current interest and debate. First-principles calculations reveal that its origins are fundamentally magnetic, involving repulsion between like-spin Co–Cr and Cr–Cr pairs that is complemented by the formation of a magnetically aligned sublattice of second-nearest-neighbor Cr atoms. Ordering models following these principles are found to predict otherwise anomalous experimental measurements concerning both magnetization and atomic volumes across a range of compositions. In addition to demonstrating the impact of magnetic interactions and resulting chemical rearrangement, the possible explanation of experiments would imply that short-range order of this type is far more prevalent than previously realized.

Download Full-text

Structural, electronic and magnetic properties of new full Heusler alloys Rh2CrZ (Z = Al, Ga, In): First-principles calculations

Chinese Journal of Physics ◽

10.1016/j.cjph.2019.04.002 ◽

2019 ◽

Vol 59 ◽

pp. 281-290 ◽

Author(s):

L. Boumia ◽

F. Dahmane ◽

B. Doumi ◽

D.P. Rai ◽

Shakeel A. Khandy ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Calculations ◽

Electronic And Magnetic Properties ◽

Full Heusler ◽

Full Heusler Alloys

Download Full-text

Structural, magnetic, electronic and mechanical properties of full-Heusler alloys Co2YAl (Y = Fe, Ti): First principles calculations with different exchange-correlation potentials

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2017.06.048 ◽

2018 ◽

Vol 448 ◽

pp. 208-220 ◽

Author(s):

Belkharroubi Fadila ◽

Mohammed Ameri ◽

Djillali Bensaid ◽

Moulay Noureddine ◽

Ibrahim Ameri ◽

...

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Calculations ◽

Exchange Correlation ◽

Full Heusler ◽

Full Heusler Alloys

Download Full-text

First-principles calculations of short-range order parameters in Ag0.5Pd0.5 alloy

Solid State Communications ◽

10.1016/s0038-1098(98)00199-9 ◽

1998 ◽

Vol 107 (5) ◽

pp. 213-215 ◽

Author(s):

Noriyuki Takano ◽

Akiyoshi Yoshikawa ◽

Fukunaga Terasaki

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Order Parameters ◽

Range Order ◽

First Principles Calculations

Download Full-text

First-Principles Calculations of Cluster Densities of States and Short-Range Order inAgcPd1−cAlloys

Physical Review Letters ◽

10.1103/physrevlett.50.1482 ◽

1983 ◽

Vol 50 (19) ◽

pp. 1482-1485 ◽

Author(s):

Antonios Gonis ◽

W. H. Butler ◽

G. M. Stocks

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

First Principles Calculations ◽

Densities Of States

Download Full-text

First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X = Ir and Rh)

Materials Today Communications ◽

10.1016/j.mtcomm.2020.101855 ◽

2020 ◽

pp. 101855

Author(s):

Murat Çanlı ◽

Esin İlhan ◽

Nihat Arıkan

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Calculations ◽

Full Heusler ◽

Full Heusler Alloys

Download Full-text

Short-range order formation in Fe-Co alloys: NMR study and first-principles calculations

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2018.12.192 ◽

2019 ◽

Vol 782 ◽

pp. 1008-1014 ◽

Author(s):

I.G. Shmakov ◽

O.I. Gorbatov ◽

V.V. Serikov ◽

N.M. Kleinerman ◽

O.A. Golovnya ◽

...

Keyword(s):

First Principles ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

First Principles Calculations ◽

Nmr Study ◽

Download Full-text

Thermoelectric properties, optimal doping levels and high figure of merit in Cobalt-based Half/Full Heusler alloys by First-Principles calculations

Materials Science and Engineering B ◽

10.1016/j.mseb.2019.114409 ◽

2019 ◽

Vol 248 ◽

pp. 114409 ◽

Author(s):

Ridwan Olamide Agbaoye ◽

Paul Olufunso Adebambo ◽

Bamidele Ibrahim Adetunji ◽

Omosede Osafile ◽

Gboyega Augustine Adebayo

Keyword(s):

Thermoelectric Properties ◽

First Principles ◽

Figure Of Merit ◽

Heusler Alloys ◽

First Principles Calculations ◽

Optimal Doping ◽

High Figure ◽

Full Heusler ◽

Full Heusler Alloys

Download Full-text

Impact of short-range order and clusterization on the bandgap bowing: First-principles calculations on the electronic properties of metastable (GaAs)1-x (Ge2 ) x alloys

physica status solidi (b) ◽

10.1002/pssb.201147253 ◽

2011 ◽

Vol 249 (1) ◽

pp. 29-37 ◽

Author(s):

H. Kawai ◽

G. Giorgi ◽

K. Yamashita

Keyword(s):

Electronic Properties ◽

First Principles ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

First Principles Calculations

Download Full-text