Publication detail

Stability and strength of covalent crystals under uniaxial and triaxial loading from first principles

ČERNÝ, M. ŘEHÁK, P. UMENO, Y. POKLUDA, J.

Original Title

Stability and strength of covalent crystals under uniaxial and triaxial loading from first principles

Type

journal article in Web of Science

Language

English

Original Abstract

Response of three covalent crystals with a diamond lattice (C, Si and Ge) to uniaxial and a special triaxial (generally nonhydrostatic) loading is calculated from first principles. The lattice deformations are described in terms of variations of bond lengths and angles. The triaxial stress state is simulated as a superposition of axial tension or compression and transverse (both tensile and compressive) biaxial stresses. The biaxial stresses are considered to be adjustable parameters and the theoretical strengths in tension and compression along <100>, <110>, <111> crystallographic directions are calculated as their functions. The obtained results revealed that the compressive strengths are, consistently to fcc metals, almost linear functions of the transverse stresses. Tensile transverse stresses lower the compressive strength and vice versa. The tensile strengths, however, are not monotonic functions of the transverse biaxial stresses since they mostly exhibit maxima for certain values of the transverse stresses (e.g., tensile for<100> and <110> loading of Si and Ge or compressive for <100> loading of C).

Keywords

theoretical strength, triaxial loading, diamond structure, ab initio calculations

Authors

ČERNÝ, M.; ŘEHÁK, P.; UMENO, Y.; POKLUDA, J.

RIV year

2013

Released

23. 1. 2013

ISBN

0953-8984

Periodical

Journal of Physics: Condensed Matter

Year of study

25

Number

3

State

United Kingdom of Great Britain and Northern Ireland

Pages from

035401

Pages to

035401

Pages count

8

BibTex

@article{BUT95577,
  author="Miroslav {Černý} and Petr {Řehák} and Yoshitaka {Umeno} and Jaroslav {Pokluda}",
  title="Stability and strength of covalent crystals under uniaxial and triaxial loading from first principles",
  journal="Journal of Physics: Condensed Matter",
  year="2013",
  volume="25",
  number="3",
  pages="035401--035401",
  doi="10.1088/0953-8984/25/3/035401",
  issn="0953-8984"
}