Ab initio calculations of theoretical tensile strength in
metals and intermetalics

D 2001

Ab initio calculations of theoretical tensile strength in metals and intermetalics

ŠOB, Mojmír, Martin FRIÁK, Ligen G. WANG a Vaclav VITEK

Základní údaje

Originální název

Ab initio calculations of theoretical tensile strength in metals and intermetalics

Autoři

ŠOB, Mojmír, Martin FRIÁK, Ligen G. WANG a Vaclav VITEK

Vydání

Warrendale, PA, USA, Computational Modeling of Materials, Minerals, and Metals Processing, s. 715-724, 2001

Nakladatel

M. Cross, J.W. Evans, C. Bailey

Další údaje

Jazyk

angličtina

Typ výsledku

Stať ve sborníku

Obor

10302 Condensed matter physics

Stát vydavatele

Česká republika

Utajení

není předmětem státního či obchodního tajemství

Kód RIV

RIV/00216224:14310/01:00005062

Organizační jednotka

Přírodovědecká fakulta

ISBN

0-87339-513-1

Klíčová slova anglicky

tensile strength; intermetalics; ab initio; theoretical tensile strength

Štítky

Ab initio, intermetalics, tensile strength, theoretical tensile strength

Změněno: 27. 5. 2002 14:25, Mgr. Martin Friák, Ph.D.

Anotace

V originále

Theoretical tensile strength in W, NiAl and transition metal disilicides MoSi$_2$ and WSi$_2$ with C11$_b$ structure is calculated. In W and NiAl, we consider uniaxial tension along [001] and [111] directions. Calculated results compare favorable with experimental value of 24.7$\pm$3.6 GPa obtained for tungsten whiskers grown along the [110] direction. Similarly, in NiAl, the 'hard' orientation [001] differs very significantly from the [111] orientation ($\sigma^{th}_{001}$ = 46 GPa, $\sigma^{th}_{111}$ = 25 GPa). This anisotropy is explained in terms of higher-symmetry structures present or absent on the calculated deformation paths. In disilicides, the theoretical strength is calculated for [001] loading ($\sigma^{th}_{001}$ = 37 GPa and 38 GPa for MoSi$_2$ and WSi$_2$, respectively). The role of relaxation of internal structure parameter is discussed and changes in bonding conditions during the tensile test are analyzed.

Návaznosti

GA106/99/1178, projekt VaV

Název: Experimentální a teoretické studium segregace příměsí na hranicích zrn

IAA1010817, projekt VaV

Název: Stabilita krystalových struktur a mřížkových poruch v intermetalikách

ME 264, projekt VaV

Název: Studium metastabilních struktur v TiAl na atomární úrovni

OC P3.10, projekt VaV

Název: Elektronová struktura a atomová konfigurace rozlehlých defektů v kovových materiálech

Citovat

ŠOB, Mojmír, Martin FRIÁK, Ligen G. WANG a Vaclav VITEK. Ab initio calculations of theoretical tensile strength in metals and intermetalics. In Computational Modeling of Materials, Minerals, and Metals Processing. Warrendale, PA, USA: M. Cross, J.W. Evans, C. Bailey, 2001, s. 715-724. ISBN 0-87339-513-1.

@inproceedings{383833,
   author = {Šob, Mojmír and Friák, Martin and Wang, Ligen G. and Vitek, Vaclav},
   address = {Warrendale, PA, USA},
   booktitle = {Computational Modeling of Materials, Minerals, and Metals Processing},
   keywords = {tensile strength; intermetalics; ab initio; theoretical tensile strength},
   language = {eng},
   location = {Warrendale, PA, USA},
   isbn = {0-87339-513-1},
   pages = {715-724},
   publisher = {M. Cross, J.W. Evans, C. Bailey},
   title = {Ab initio calculations of theoretical tensile strength in metals and intermetalics},
   year = {2001}
}

TY  - JOUR
ID  - 383833
AU  - Šob, Mojmír - Friák, Martin - Wang, Ligen G. - Vitek, Vaclav
PY  - 2001
TI  - Ab initio calculations of theoretical tensile strength in metals and intermetalics
PB  - M. Cross, J.W. Evans, C. Bailey
CY  - Warrendale, PA, USA
SN  - 0873395131
KW  - tensile strength
KW  - intermetalics
KW  - ab initio
KW  - theoretical tensile strength
N2  - Theoretical tensile strength in W, NiAl and transition metal disilicides MoSi$_2$ and WSi$_2$ with C11$_b$ structure is calculated. In W and NiAl, we consider uniaxial tension along [001] and [111] directions. Calculated results compare favorable with experimental value of 24.7$\pm$3.6 GPa obtained for tungsten whiskers grown along the [110] direction. Similarly, in NiAl, the 'hard' orientation [001] differs very significantly from the [111] orientation ($\sigma^{th}_{001}$ = 46 GPa, $\sigma^{th}_{111}$ = 25 GPa). This anisotropy is explained in terms of higher-symmetry structures present or absent on the calculated deformation paths. In disilicides, the theoretical strength is calculated for [001] loading ($\sigma^{th}_{001}$ = 37 GPa and 38 GPa for MoSi$_2$ and WSi$_2$, respectively). The role of relaxation of internal structure parameter is discussed and changes in bonding conditions during the tensile test are analyzed.
ER  -

ŠOB, Mojmír, Martin FRIÁK, Ligen G. WANG a Vaclav VITEK. Ab initio calculations of theoretical tensile strength in metals and intermetalics. In \textit{Computational Modeling of Materials, Minerals, and Metals Processing}. Warrendale, PA, USA: M. Cross, J.W. Evans, C. Bailey, 2001, s.~715-724. ISBN~0-87339-513-1.

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