Quantum-mechanical study of tensorial elastic and
high-temperature thermodynamic properties of grain boundary
states in superalloy-phase Ni3Al

D 2017

Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al

FRIAK, M.; Monika VŠIANSKÁ; D. HOLEC a Mojmír ŠOB

Základní údaje

Originální název

Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al

Autoři

FRIAK, M.; Monika VŠIANSKÁ; D. HOLEC a Mojmír ŠOB

Vydání

BRISTOL, 38TH RISO INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE, s. 012019-12029, 2017

Nakladatel

IOP PUBLISHING LTD

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10400 1.4 Chemical sciences

Stát vydavatele

Velká Británie a Severní Irsko

Utajení

není předmětem státního či obchodního tajemství

Forma vydání

elektronická verze "online"

Odkazy

URL

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14740/17:00100291

Organizační jednotka

Středoevropský technologický institut

ISSN

Klíčová slova anglicky

AB-INITIO CALCULATIONS; COMPLEXION TRANSITIONS; ALLOYING ELEMENTS; ALUMINUM-ALLOYS; DOPED ALUMINA; SIGMA-PHASE; IMPURITIES; METALS; 1ST-PRINCIPLES; EMBRITTLEMENT

Štítky

rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 9. 3. 2018 15:57, Mgr. Pavla Foltynová, Ph.D.

Anotace

V originále

Grain boundaries (GBs), the most important defects in solids and their properties are crucial for many materials properties including (in-) stability. Quantum-mechanical methods can reliably compute properties of GBs and we use them to analyze (tensorial) anisotropic elastic properties of interface states associated with GBs in one of the most important intermetallic compounds for industrial applications, Ni3Al. Selecting the Sigma 5(210) GBs as a case study because of its significant extra volume, we address the mechanical stability of the GB interface states by checking elasticity-based Born stability criteria. One critically important elastic constant, C-55, is found nearly three times smaller at the GB compared with the bulk, contributing thus to the reduction of the mechanical stability of Ni3Al polycrystals. Next, comparing properties of Sigma 5(210) GB state which is fully relaxed with those of a Sigma 5(210) GB state when the supercell dimensions are kept equal to those in the bulk we conclude that lateral relaxations have only marginal impact on the studied properties. Having the complete elastic tensor of Sigma 5(210) GB states we combine Green's-function based homogenization techniques and an approximative approach to the Debye model to compare thermodynamic properties of a perfect Ni3Al bulk and the Sigma 5(210) GB states. In particular, significant reduction of the melting temperature (to 79-81% of the bulk value) is predicted for nanometer-size grains.

Návaznosti

LM2015085, projekt VaV

Název: CERIT Scientific Cloud (Akronym: CERIT-SC)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CERIT Scientific Cloud

LQ1601, projekt VaV

Název: CEITEC 2020 (Akronym: CEITEC2020)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, CEITEC 2020

Citovat

FRIAK, M.; Monika VŠIANSKÁ; D. HOLEC a Mojmír ŠOB. Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al. Online. In 38TH RISO INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE. BRISTOL: IOP PUBLISHING LTD, 2017, s. 012019-12029. ISSN 1757-8981. Dostupné z: https://doi.org/10.1088/1757-899X/219/1/012019.

@inproceedings{1410482,
   author = {Friak, M. and Všianská, Monika and Holec, D. and Šob, Mojmír},
   address = {BRISTOL},
   booktitle = {38TH RISO INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE},
   doi = {https://doi.org/10.1088/1757-899X/219/1/012019},
   keywords = {AB-INITIO CALCULATIONS; COMPLEXION TRANSITIONS; ALLOYING ELEMENTS; ALUMINUM-ALLOYS; DOPED ALUMINA; SIGMA-PHASE; IMPURITIES; METALS; 1ST-PRINCIPLES; EMBRITTLEMENT},
   howpublished = {elektronická verze "online"},
   language = {eng},
   location = {BRISTOL},
   pages = {012019-12029},
   publisher = {IOP PUBLISHING LTD},
   title = {Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al},
   url = {http://iopscience.iop.org/article/10.1088/1757-899X/219/1/012019/pdf},
   year = {2017}
}

TY  - CONF
ID  - 1410482
AU  - Friak, M. - Všianská, Monika - Holec, D. - Šob, Mojmír
PY  - 2017
TI  - Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al
PB  - IOP PUBLISHING LTD
CY  - BRISTOL
KW  - AB-INITIO CALCULATIONS
KW  - COMPLEXION TRANSITIONS
KW  - ALLOYING ELEMENTS
KW  - ALUMINUM-ALLOYS
KW  - DOPED ALUMINA
KW  - SIGMA-PHASE
KW  - IMPURITIES
KW  - METALS
KW  - 1ST-PRINCIPLES
KW  - EMBRITTLEMENT
UR  - http://iopscience.iop.org/article/10.1088/1757-899X/219/1/012019/pdf
L2  - http://iopscience.iop.org/article/10.1088/1757-899X/219/1/012019/pdf
N2  - Grain boundaries (GBs), the most important defects in solids and their properties are crucial for many materials properties including (in-) stability. Quantum-mechanical methods can reliably compute properties of GBs and we use them to analyze (tensorial) anisotropic elastic properties of interface states associated with GBs in one of the most important intermetallic compounds for industrial applications, Ni3Al. Selecting the Sigma 5(210) GBs as a case study because of its significant extra volume, we address the mechanical stability of the GB interface states by checking elasticity-based Born stability criteria. One critically important elastic constant, C-55, is found nearly three times smaller at the GB compared with the bulk, contributing thus to the reduction of the mechanical stability of Ni3Al polycrystals. Next, comparing properties of Sigma 5(210) GB state which is fully relaxed with those of a Sigma 5(210) GB state when the supercell dimensions are kept equal to those in the bulk we conclude that lateral relaxations have only marginal impact on the studied properties. Having the complete elastic tensor of Sigma 5(210) GB states we combine Green's-function based homogenization techniques and an approximative approach to the Debye model to compare thermodynamic properties of a perfect Ni3Al bulk and the Sigma 5(210) GB states. In particular, significant reduction of the melting temperature (to 79-81% of the bulk value) is predicted for nanometer-size grains.
ER  -

FRIAK, M.; Monika VŠIANSKÁ; D. HOLEC a Mojmír ŠOB. Quantum-mechanical study of tensorial elastic and high-temperature thermodynamic properties of grain boundary states in superalloy-phase Ni3Al. Online. In \textit{38TH RISO INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE}. BRISTOL: IOP PUBLISHING LTD, 2017, s.~012019-12029. ISSN~1757-8981. Dostupné z: https://doi.org/10.1088/1757-899X/219/1/012019.

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