An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics-Reference-Cited by-同舟云学术

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics

Published:2021 Issue:16 Volume:23 Page:10118-10129
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Yokoi T.¹²³⁴^ORCID,Ikawa K.¹²³⁴,Nakamura A.¹²³⁴^ORCID,Matsunaga K.¹²³⁴⁵^ORCID

Affiliation:

1. Department of Materials Physics

2. Nagoya University

3. Nagoya 464-8603

4. Japan

5. Nanostructures Research Laboratory

Abstract

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.

Funder

Core Research for Evolutional Science and Technology

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP00790D

Reference50 articles.

1. Energies and Grooving Kinetics of [001] Tilt Boundaries in Nickel Oxide

2. Temperature dependence of the energy of Cu [110] symmetrical tilt grain boundaries

3. Surface and grain-boundary energies in yttria-stabilized zirconia (YSZ-8 mol%)

4. The temperature dependence of the relative grain‐boundary energy of yttria‐doped alumina

5. Structure-energy correlation for grain boundaries in F.C.C. metals—III. Symmetrical tilt boundaries

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