Stiffness and thermal expansion of ZrB2: an ab initio study

V Milman; B Winkler; M I J Probert

doi:10.1088/0953-8984/17/13/019

Stiffness and thermal expansion of ZrB2: an ab initio study

V Milman, B Winkler, M I J Probert

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

The stiffness and thermal expansion coefficient of ZrB2 are calculated within the density functional theory formalism. The stiffness tensor obtained here using the static finite strain technique is in good agreement with the results of resonant ultrasonic measurements and points to a possible misinterpretation of the experimentally obtained compression data. The methodology of evaluating thermal expansion coefficients from molecular dynamics simulations for small unit cells is validated for a number of systems: metals, semiconductors and insulators.

Original language	English
Pages (from-to)	2233-2241
Number of pages	9
Journal	Journal of Physics: Condensed Matter
Volume	17
Issue number	13
DOIs	https://doi.org/10.1088/0953-8984/17/13/019
Publication status	Published - 6 Apr 2005

Keywords

EXTENDED SYSTEMS
DYNAMICS
SIMULATION
CONSTANTS
PRESSURE
CRYSTALS
DIAMOND

Access to Document

10.1088/0953-8984/17/13/019

http://dx.doi.org/10.1088/0953-8984/17/13/019

Cite this

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abstract = "The stiffness and thermal expansion coefficient of ZrB2 are calculated within the density functional theory formalism. The stiffness tensor obtained here using the static finite strain technique is in good agreement with the results of resonant ultrasonic measurements and points to a possible misinterpretation of the experimentally obtained compression data. The methodology of evaluating thermal expansion coefficients from molecular dynamics simulations for small unit cells is validated for a number of systems: metals, semiconductors and insulators.",

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AU - Milman, V

AU - Winkler, B

AU - Probert, M I J

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N2 - The stiffness and thermal expansion coefficient of ZrB2 are calculated within the density functional theory formalism. The stiffness tensor obtained here using the static finite strain technique is in good agreement with the results of resonant ultrasonic measurements and points to a possible misinterpretation of the experimentally obtained compression data. The methodology of evaluating thermal expansion coefficients from molecular dynamics simulations for small unit cells is validated for a number of systems: metals, semiconductors and insulators.

AB - The stiffness and thermal expansion coefficient of ZrB2 are calculated within the density functional theory formalism. The stiffness tensor obtained here using the static finite strain technique is in good agreement with the results of resonant ultrasonic measurements and points to a possible misinterpretation of the experimentally obtained compression data. The methodology of evaluating thermal expansion coefficients from molecular dynamics simulations for small unit cells is validated for a number of systems: metals, semiconductors and insulators.

KW - EXTENDED SYSTEMS

KW - DYNAMICS

KW - SIMULATION

KW - CONSTANTS

KW - PRESSURE

KW - CRYSTALS

KW - DIAMOND

U2 - 10.1088/0953-8984/17/13/019

DO - 10.1088/0953-8984/17/13/019

M3 - Article

SN - 0953-8984

VL - 17

SP - 2233

EP - 2241

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

IS - 13

ER -