Ab initio study of thermodynamic, electronic, magnetic,
structural, and elastic properties of Ni4N allotropes

J 2013

Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

HEMZALOVÁ, Pavlína, Martin FRIÁK, Mojmír ŠOB, D. MA, A. UDYANSKY et. al.

Basic information

Original name

Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes

Authors

HEMZALOVÁ, Pavlína (203 Czech Republic, guarantor, belonging to the institution), Martin FRIÁK (203 Czech Republic, belonging to the institution), Mojmír ŠOB (203 Czech Republic, belonging to the institution), D. MA (276 Germany), A. UDYANSKY (276 Germany), D. RAABE (276 Germany) and J. NEUGEBAUER (276 Germany)

Edition

Physical Review B, American Physical Society, 2013, 1098-0121

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10302 Condensed matter physics

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 3.664

RIV identification code

RIV/00216224:14740/13:00066530

Organization unit

Central European Institute of Technology

DOI

http://dx.doi.org/10.1103/PhysRevB.88.174103

UT WoS

000326819300001

Keywords in English

Ab initio; properties of Ni4N; crystallophic phases;

Abstract

V originále

We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T = 0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. For the ground-state Ni4N structure and other two Ni4N cubic allotropes, we predict a complete set of single-crystalline elastic constants (in the equilibrium and under hydrostatic pressure), the Young and area moduli, as well as homogenized polycrystalline elastic moduli obtained by different homogenization methods.We demonstrate that the elastic anisotropy of the ground-state Ni4N is qualitatively opposite to that in the elemental Ni, i.e., these materials have hard and soft crystallographic directions interchanged. Moreover, one of the studied metastable cubic phases is found auxetic, i.e., exhibiting negative Poisson ratio.

Links

ED1.1.00/02.0068, research and development project

Name: CEITEC - central european institute of technology

GD106/09/H035, research and development project

Name: Víceúrovňový design pokrokových materiálů

Investor: Czech Science Foundation

LD12037, research and development project

Name: Studium bimetalických magnetických klastrů a nanodrátů z prvních principů (Acronym: BIMETAL)

Investor: Ministry of Education, Youth and Sports of the CR

Citovat

HEMZALOVÁ, Pavlína, Martin FRIÁK, Mojmír ŠOB, D. MA, A. UDYANSKY, D. RAABE and J. NEUGEBAUER. Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes. Physical Review B. American Physical Society, 2013, vol. 88, No 17, p. "nestránkováno", 13 pp. ISSN 1098-0121. Available from: https://dx.doi.org/10.1103/PhysRevB.88.174103.

@article{1130120,
   author = {Hemzalová, Pavlína and Friák, Martin and Šob, Mojmír and Ma, D. and Udyansky, A. and Raabe, D. and Neugebauer, J.},
   article_number = {17},
   doi = {http://dx.doi.org/10.1103/PhysRevB.88.174103},
   keywords = {Ab initio; properties of Ni4N; crystallophic phases;},
   language = {eng},
   issn = {1098-0121},
   journal = {Physical Review B},
   title = {Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes},
   url = {http://link.aps.org/doi/10.1103/PhysRevB.88.174103},
   volume = {88},
   year = {2013}
}

TY  - JOUR
ID  - 1130120
AU  - Hemzalová, Pavlína - Friák, Martin - Šob, Mojmír - Ma, D. - Udyansky, A. - Raabe, D. - Neugebauer, J.
PY  - 2013
TI  - Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes
JF  - Physical Review B
VL  - 88
IS  - 17
SP  - "nestránkováno"
EP  - "nestránkováno"
PB  - American Physical Society
SN  - 10980121
KW  - Ab initio
KW  - properties of Ni4N
KW  - crystallophic phases;
UR  - http://link.aps.org/doi/10.1103/PhysRevB.88.174103
L2  - http://link.aps.org/doi/10.1103/PhysRevB.88.174103
N2  - We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T = 0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. For the ground-state Ni4N structure and other two Ni4N cubic allotropes, we predict a complete set of single-crystalline elastic constants (in the equilibrium and under hydrostatic pressure), the Young and area moduli, as well as homogenized polycrystalline elastic moduli obtained by different homogenization methods.We demonstrate that the elastic anisotropy of the ground-state Ni4N is qualitatively opposite to that in the elemental Ni, i.e., these materials have hard and soft crystallographic directions interchanged. Moreover, one of the studied metastable cubic phases is found auxetic, i.e., exhibiting negative Poisson ratio.
ER  -

HEMZALOVÁ, Pavlína, Martin FRIÁK, Mojmír ŠOB, D. MA, A. UDYANSKY, D. RAABE and J. NEUGEBAUER. Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes. \textit{Physical Review B}. American Physical Society, 2013, vol.~88, No~17, p.~''nestránkováno'', 13 pp. ISSN~1098-0121. Available from: https://dx.doi.org/10.1103/PhysRevB.88.174103.

Detailed Information on Publication Record