MOLECULAR DYNAMICS SIMULATION OF VACANCY PROPERTIES IN PLASTIC ADAMANTANE.

被引：0

作者：

Meyer, M. ^{[1
]}

Marhic, C. ^{[1
]}

机构：

[1] Cent d'Etudes Nucleaires de Saclay,, Section de Recherches de Metallurgie, Physique, Gif-sur-Yvette, Fr, Cent d'Etudes Nucleaires de Saclay, Section de Recherches de Metallurgie Physique, Gif-sur-Yvette,

来源：

Physica B: Physics of Condensed Matter & C: Atomic, Molecular and Plasma Physics, Optics | 1984年 / 131卷 / 1-3期

关键词：

CRYSTALS; -; Structure;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Molecular dynamics simulation techniques are used to calculate the formation energy of a single vacancy in plastic adamantane. Two different temperatures are investigated, 310 K and 400 K. The formation energies calculated for these two temperatures do not differ significantly. There is no translational relaxation around the vacancy, but there is a noticeable increase of orientational disorder in the neighborhood of the point defect.

引用

页码：249 / 255

共 50 条

[1] MOLECULAR-DYNAMICS SIMULATION OF VACANCY PROPERTIES IN PLASTIC ADAMANTANE
MEYER, M
MARHIC, C
PHYSICA B & C, 1985, 131 (1-3): : 249 - 255
[2] MOLECULAR-DYNAMICS SIMULATION OF PLASTIC ADAMANTANE .1. STRUCTURAL-PROPERTIES
MEYER, M
CICCOTTI, G
MOLECULAR PHYSICS, 1985, 56 (06) : 1235 - 1248
[3] MOLECULAR-DYNAMICS SIMULATION OF PLASTIC ADAMANTANE .2. REORIENTATION MOTION
MEYER, M
MARHIC, C
CICCOTTI, G
MOLECULAR PHYSICS, 1986, 58 (04) : 723 - 733
[4] Vacancy migration properties of BaFCl obtained by molecular dynamics simulation
Kurobori, T
Yoshiura, M
Liu, M
Hirose, Y
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS, 1999, 38 (8B): : L948 - L950
[5] STRUCTURAL TRANSITION ON COOLING OF PLASTIC ADAMANTANE - A MOLECULAR-DYNAMICS STUDY
CICCOTTI, G
FERRARIO, M
MEMEO, E
MEYER, M
PHYSICAL REVIEW LETTERS, 1987, 59 (22) : 2574 - 2577
[6] MOLECULAR-DYNAMICS SIMULATION OF THE PHASE-TRANSITION IN ADAMANTANE
TREW, AS
PAWLEY, GS
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1988, 66 (04): : 1018 - 1025
[7] Molecular dynamics simulation on mechanical properties of crystalline CoSb3 with vacancy defect
Yang, Xu-qiu
Zhai, Peng-cheng
Liu, Li-sheng
Zhang, Qing-jie
PHYSICA B-CONDENSED MATTER, 2012, 407 (12) : 2234 - 2238
[8] Molecular Dynamics Simulation on Hydrogen Trapping on Tungsten Vacancy
Nakamura, Hiroaki
Takasan, Kazuki
Yajima, Miyuki
Saito, Seiki
JOURNAL OF ADVANCED SIMULATION IN SCIENCE AND ENGINEERING, 2023, 10 (01): : 132 - 143
[9] Molecular dynamics simulation of interaction of H with vacancy in W
Li, Xiao-Chun
Gao, F.
Lu, Guang-Hong
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2009, 267 (18): : 3197 - 3199
[10] Molecular dynamics simulation of norbornene plastic crystal
Affouard, F
Descamps, M
JOURNAL OF MOLECULAR STRUCTURE, 2003, 651 : 217 - 221

← 1 2 3 4 5 →