The role of ab initio electronic structure calculations in
studies of the strength of materials

J 2004

The role of ab initio electronic structure calculations in studies of the strength of materials

ŠOB, Mojmír, Martin FRIÁK, Dominik LEGUT, Jaroslav FIALA, Václav VITEK et. al.

Základní údaje

Originální název

The role of ab initio electronic structure calculations in studies of the strength of materials

Název česky

Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů

Autoři

ŠOB, Mojmír (203 Česká republika, garant), Martin FRIÁK (203 Česká republika), Dominik LEGUT (203 Česká republika), Jaroslav FIALA (203 Česká republika) a Václav VITEK (840 Spojené státy)

Vydání

Materials Science and Engineering A, Netherland, 2004, 0921-5093

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Nizozemské království

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 1.445

Kód RIV

RIV/00216224:14310/04:00012006

Organizační jednotka

Přírodovědecká fakulta

UT WoS

000226042400032

Klíčová slova anglicky

ab initio electronic structure calculations; theoretical strength; magnetism; metals

Štítky

magnetism, metals, theoretical strength

Změněno: 12. 2. 2005 21:16, prof. RNDr. Mojmír Šob, DrSc.

Anotace

ORIG CZ

V originále

In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni3Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.

Česky

Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů

Návaznosti

GA202/03/1351, projekt VaV

Název: Kvantově-mechanické studium pevnosti, stability a fázových transformací v perspektivních intermetalických sloučeninách

Investor: Grantová agentura ČR, Kvantově-mechanické studium pevnosti, stability a fázových transformací v perspektivních intermetalických sloučeninách

Citovat

ŠOB, Mojmír, Martin FRIÁK, Dominik LEGUT, Jaroslav FIALA a Václav VITEK. The role of ab initio electronic structure calculations in studies of the strength of materials. Materials Science and Engineering A. Netherland, 2004, A 387-389, č. 1, s. 148-157. ISSN 0921-5093.

@article{566885,
   author = {Šob, Mojmír and Friák, Martin and Legut, Dominik and Fiala, Jaroslav and Vitek, Václav},
   article_location = {Netherland},
   article_number = {1},
   keywords = {ab initio electronic structure calculations; theoretical strength; magnetism; metals},
   language = {eng},
   issn = {0921-5093},
   journal = {Materials Science and Engineering A},
   title = {The role of ab initio electronic structure calculations in studies of the strength of materials},
   volume = {A 387-389},
   year = {2004}
}

TY  - JOUR
ID  - 566885
AU  - Šob, Mojmír - Friák, Martin - Legut, Dominik - Fiala, Jaroslav - Vitek, Václav
PY  - 2004
TI  - The role of ab initio electronic structure calculations in studies of the strength of materials
JF  - Materials Science and Engineering A
VL  - A 387-389
IS  - 1
SP  - 148-157
EP  - 148-157
SN  - 09215093
KW  - ab initio electronic structure calculations
KW  - theoretical strength
KW  - magnetism
KW  - metals
N2  - In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni3Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed.
ER  -

ŠOB, Mojmír, Martin FRIÁK, Dominik LEGUT, Jaroslav FIALA a Václav VITEK. The role of ab initio electronic structure calculations in studies of the strength of materials. \textit{Materials Science and Engineering A}. Netherland, 2004, A 387-389, č.~1, s.~148-157. ISSN~0921-5093.

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