Modeling graphite under stress: Equations of state, vibrational modes, and interlayer friction

被引：7

作者：

Abbasi-Perez, D. ^{[1
,2
]}

Menendez, J. M. ^{[1
,2
]}

Recio, J. M. ^{[1
,2
]}

Otero-de-la-Roza, A. ^{[3
,4
]}

del Corro, E. ^{[5
,6
]}

Taravillo, M. ^{[5
,6
]}

Baonza, V. G. ^{[5
,6
]}

Marques, M. ^{[7
,8
]}

机构：

[1] Univ Oviedo, MALTA Consolider Team, E-33006 Oviedo, Spain

[2] Univ Oviedo, Dept Quim Fis & Analit, E-33006 Oviedo, Spain

[3] Univ Calif, MALTA Consolider Team, Merced, CA 95343 USA

[4] Univ Calif, Sch Nat Sci, Merced, CA 95343 USA

[5] Univ Complutense Madrid, MALTA Consolider Team, E-28040 Madrid, Spain

[6] Univ Complutense Madrid, Dept Quim Fis 1, E-28040 Madrid, Spain

[7] Univ Valladolid, MALTA Consolider Team, E-47011 Valladolid, Spain

[8] Univ Valladolid, Dept Fis Teor, E-47011 Valladolid, Spain

来源：

PHYSICAL REVIEW B | 2014年 / 90卷 / 05期

关键词：

ELECTRONIC-PROPERTIES; PRESSURE; 1ST-PRINCIPLES;

D O I：

10.1103/PhysRevB.90.054105

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Extensive two- and three-dimensional periodic first-principles simulations have been carried out to investigate the mechanical response of graphite to hydrostatic and nonhydrostatic stress conditions. Our results show a clear analogy between uniaxial (sigma(z)) stress and hydrostatic pressure as far as structural changes in the unit cell are concerned. For intralayer C-C distances and in-plane graphite vibrational frequencies, the similarity with hydrostatic conditions is however found under biaxial (sigma(x) = sigma(y)) stresses. The calculated uniaxial equation of state is further used to investigate sliding mechanisms of a graphite layer in graphite at different interlayer separations, thus providing insight at an atomic level on the origin of the low static friction coefficient of graphite.

引用

页数：10

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