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Threshold displacement energies in rutile TiO2: A molecular dynamics simulation study

โœ Scribed by B.S. Thomas; N.A. Marks; L.R. Corrales; R. Devanathan


Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
238 KB
Volume
239
Category
Article
ISSN
0168-583X

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โœฆ Synopsis


Threshold displacement energies are determined for Ti and O in rutile TiO 2 using molecular dynamics simulations with an empirical model. The simulations involve the introduction of a primary knock-on atom (PKA) with a range of energies (30-150 eV) in various crystallographic directions at 160 K. We observe the formation of stable Frenkel defects, as well as defect recovery via low-energy interstitial migration mechanisms. The latter causes significant statistical variation between simulation outcomes, which leads to the definition of a defect formation probability. This probability is characterized as a function of PKA energy in order to define the threshold displacement energy and compare with experimental results. Using a probability of 10%, the average threshold displacement energy is around 40 eV for oxygen (comparable to experiment) and 105 eV for titanium. Using a probability of 50%, the values are 65 eV and 130 eV respectively, which may be more appropriate for use in TRIM calculations. In addition, we run a parallel set of calculations using a second empirical model, finding that the detailed results are highly model-dependent, particularly the oxygen defect structures and energies, which are compared to new ab initio data.


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Molecular dynamics simulations of thresh
โœ K. Nordlund; J. Wallenius; L. Malerba ๐Ÿ“‚ Article ๐Ÿ“… 2006 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 332 KB

We compare systematically the threshold displacement energy surface of 11 interatomic potentials in Fe. We discuss in detail different possible definitions of threshold displacement energies, and how they relate to different kinds of experimental threshold displacement energies. We compare the thres