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.

Basic information

Original name

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

Name in Czech

Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů

Authors

ŠOB, Mojmír (203 Czech Republic, guarantor), Martin FRIÁK (203 Czech Republic), Dominik LEGUT (203 Czech Republic), Jaroslav FIALA (203 Czech Republic) and Václav VITEK (840 United States of America)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

Netherlands

Confidentiality degree

není předmětem státního či obchodního tajemství

Impact factor

Impact factor: 1.445

RIV identification code

RIV/00216224:14310/04:00012006

Organization unit

Faculty of Science

UT WoS

000226042400032

Keywords in English

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

Abstract

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.

In Czech

Úloha prvoprincipielních výpočtů elektronové struktury při studiu pevnosti materiálů

Links

GA202/03/1351, research and development project

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

Investor: Czech Science Foundation, Quantum-mechanical studies of strength, stability and phase transformations in advanced intermetallic compounds

Citovat

ŠOB, Mojmír, Martin FRIÁK, Dominik LEGUT, Jaroslav FIALA and 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, No 1, p. 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 and 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, No~1, p.~148-157. ISSN~0921-5093.

Detailed Information on Publication Record