Quantum and classical molecular dynamics studies of the threshold displacement energy in Si bulk and nanowire

E. Holmström; A. V. Krasheninnikov; K. Nordlund

Quantum and classical molecular dynamics studies of the threshold displacement energy in Si bulk and nanowire

E. Holmström^*
, A. V. Krasheninnikov
, K. Nordlund

^*Corresponding author for this work

Department of Applied Physics

University of Helsinki

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

4 Citations (Scopus)

Abstract

Using quantum mechanical and classical molecular dynamics computer simulations, we study the full three-dimensional threshold displacement energy surface in Si. We show that the SIESTA density-functional theory method gives a minimum threshold energy of 13 eV that agrees very well with experiments, and predicts an average threshold displacement energy of 36 eV. Using the quantum mechanical result as a baseline, we discuss the reliability of the classical potentials with respect to their description of the threshold energies. We also examine the threshold energies for sputtering in a nanowire, and find that this threshold depends surprisingly strongly on which layer the atom is in.

Original language	English
Title of host publication	Ion Beams and Nano-Engineering
Pages	111-122
Number of pages	12
Volume	1181
Publication status	Published - 21 May 2010
MoE publication type	A4 Conference publication
Event	Materials Research Society Spring Meeting - San Francisco, United States Duration: 13 Apr 2009 → 17 Apr 2009

Conference

Conference	Materials Research Society Spring Meeting
Abbreviated title	MRS
Country/Territory	United States
City	San Francisco
Period	13/04/2009 → 17/04/2009

Cite this

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title = "Quantum and classical molecular dynamics studies of the threshold displacement energy in Si bulk and nanowire",

abstract = "Using quantum mechanical and classical molecular dynamics computer simulations, we study the full three-dimensional threshold displacement energy surface in Si. We show that the SIESTA density-functional theory method gives a minimum threshold energy of 13 eV that agrees very well with experiments, and predicts an average threshold displacement energy of 36 eV. Using the quantum mechanical result as a baseline, we discuss the reliability of the classical potentials with respect to their description of the threshold energies. We also examine the threshold energies for sputtering in a nanowire, and find that this threshold depends surprisingly strongly on which layer the atom is in.",

author = "E. Holmstr{\"o}m and Krasheninnikov, \{A. V.\} and K. Nordlund",

year = "2010",

month = may,

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language = "English",

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T1 - Quantum and classical molecular dynamics studies of the threshold displacement energy in Si bulk and nanowire

AU - Holmström, E.

AU - Krasheninnikov, A. V.

AU - Nordlund, K.

PY - 2010/5/21

Y1 - 2010/5/21

N2 - Using quantum mechanical and classical molecular dynamics computer simulations, we study the full three-dimensional threshold displacement energy surface in Si. We show that the SIESTA density-functional theory method gives a minimum threshold energy of 13 eV that agrees very well with experiments, and predicts an average threshold displacement energy of 36 eV. Using the quantum mechanical result as a baseline, we discuss the reliability of the classical potentials with respect to their description of the threshold energies. We also examine the threshold energies for sputtering in a nanowire, and find that this threshold depends surprisingly strongly on which layer the atom is in.

AB - Using quantum mechanical and classical molecular dynamics computer simulations, we study the full three-dimensional threshold displacement energy surface in Si. We show that the SIESTA density-functional theory method gives a minimum threshold energy of 13 eV that agrees very well with experiments, and predicts an average threshold displacement energy of 36 eV. Using the quantum mechanical result as a baseline, we discuss the reliability of the classical potentials with respect to their description of the threshold energies. We also examine the threshold energies for sputtering in a nanowire, and find that this threshold depends surprisingly strongly on which layer the atom is in.

UR - https://www.scopus.com/pages/publications/77952408438

M3 - Conference article in proceedings

AN - SCOPUS:77952408438

SN - 9781605111544

VL - 1181

SP - 111

EP - 122

BT - Ion Beams and Nano-Engineering

T2 - Materials Research Society Spring Meeting

Y2 - 13 April 2009 through 17 April 2009

ER -

Quantum and classical molecular dynamics studies of the threshold displacement energy in Si bulk and nanowire

Abstract

Conference

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