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Unformatted text preview: PERSPECTIVES 1534 3. S. PlItal'elltt. them. archives. 4. flit} [EDDIE]. 4. H. 'i'. HuderaL. DIM. Harm-HS. I. 363 floor}. 5. D. “L Heather. Name? 151.. if 12ml. 6. IL Gardner. SrLM‘t. 22]. 12fllfltlaher'19fflll. '1. S.mlfram.a.llewmndoyf5rrenre [Wolfram Hedla. Ehampatgrt. I. zone}. ‘I'. Horrlseraf. Brig. f.l]‘e ElndL fifaspd'l. 33.129EZUDT}. 9. R. I). Bafiil‘lel'df... Prat. Half. Mold. 5r]. “.5.‘. “IE. W54. tzooei. in. II. H.51ojannvlc. I1 Stefanoulc. dint. motorboat 21, 11M? REEL 1'1. I. l K15s.Y.Ihai.].L HLIdSIIIIL Pays. RH. EM. .H'Drlfll'l. start Hotter en’s Tl'. assent scone). MATERIALS SCIENCE 12. A. F.1ayloretol..5rlenre 323. old [EDDIE]. 13. Ill. Gandhi. dialihenasy. E.Tannenl}aum._r. meet Biol. 24!. SE [200”. 14. E. H. Pooley. G. Releasander. ]. at. 'reomans, Phys. Reef. left. 19‘. 2231M lZIIIDTL 15. 'll'.£_1r'anag.!.!t. Epsbelri. Fret. Hoff. aired. 541. Hill. loo. 14.535 tzoosi. in. P. Dayal. t1 IllltSEfiDLA. E. lalaes. Langmuir 25. #1293 [EDDIE]. “if. A. Snemkoerof. Phys. Ji'eu'. left. lll2. 1131113 42m). 13. H. E. Leunissen efdf" Sdfi'mmr 5.. 2122 [EDDIE]. ELI'lZflJSCIenttlflfll-ZS Simulating Multifunctional Structures Simon ll. Fhillput and Small 3. Sinnutt More powerful computers and better algorithms are making it possible to probe and engineer the atomic-level properties of nanustruttures. lectronic devices. sensors. andelectro- mechanical systems are now reaching nanoscale dimensions at which they contain only hundreds of millions to billions ofatoms. Developments in materials simu- lation, driven by algorithmic advances and rapid increases in computer power. now allow systems oftens ofmillions ofatoms to be rou— tinely simulated while systems of billions of atoms can be simulated on the Largest super- computers [1}. This is leading to new capabil- ities in interfacial engineering design, devel- opment of nanostructures with prescribed properties. tuning offunctionality under typi- cal or extreme conditions, and prototyping of nanostructures in silico. The key missing piece to such device- size simulations has been flexible and pow— erf'ul descriptions of interatomic interac- tions that allow materials of different bond- ing types (metallic, covalent. and ionic} to be treated in an integrated manner. On the one hand. mesoscopic and continuum—level modeling methods are not designed to reach down to the atomic dimensions at which dis- crete physical and chemical processes take place. Dn the other hand. electronic struc- ture methods have long been able to simu— late heterogeneous systems; indeed, they provide the highest materials fidelity of currently available simulation methods {2}. However. because they treat the electronic degrees of freedom of the system explic- Deparlment of Haberials Erience and Enqineefing, Univer- silyof Fiorida. Eainewilie. FL 32611. USA. E-Inail: sphilfii nee.uiLedu:[email protected] 25 SEPTEMBER 2G0? UQL 325 ECIENCE itly, they are computationally ex pensive and cannot reach up to the scale ofmany exper- imental nanostructures. The gap between these two approaches is filled by atomic- level simulation methods. of which classical molecular dynamics simulation is the most ubiquitous. Atomic-level simulations do not treat the electrons explicitly. but rather attempt to capture the overall effects of the electronic degrees of freedom through Interconnects {atalysls r.". E ”If. L | 1.- effective interatomic interactions among the atoms and ions in the system. The very different physics and chemis- try associated with metallic. covalent, ionic. and van der 1l‘v’aals bonding have led to the development of very different paradigms for the encapsulation of these electronic effects in atomic-level simulations [see the figure}. Within its own domain of materials. each has proved very successful: for example. the embedded atom method {EAL-I} describes a broad range of structural phenomena in met- als {3}. Similarly. fixed-charge approaches have been used successfully to model ionic solids {i} and biomaterials in aqueous envi- ronments [4}. However, the approaches for different bonding types are so different that it has not been easy to establish whether. or how. a single framework could capture them all in the absence of a self—consistent elec— tronic structure treatment. Nevertheless, such a framework has now emerged and is opening up the possibility of simulating structurally and chemically com- plex nanostmcmres and nanoscale processes. This framework is built on two key concepts. which in combination appear to provide the power and flexibility to describe the effects of complex electronic—level behavior without simulating the electrons them selves. The first concept is self—consistent charge equilibration based on the energetics associated with the ion— ization of the atom within its local structural environment Corrosion Oxidation Thermal barrier matings if"? 'ocorn I lit] ueous biologic. ......... The modelers' playground. Many of the most challenging and important appl1catlons of materials involve interfaces between disparate bonding environments. The ability to simulate such interfaces promises newI tapabllilies 1n computationally prototyping nanostrucmres or devices at experimental length scales. Pathway“ www.cciencernsgorg Downloaded from wwwsciencemagorg on October 9. 2009 ...
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