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Temperature Accelerated Dynamics (TAD) Concept: • Raise temperature of system to make events occur more frequently. Run several (many) times. • Pick randomly event that should have occurred first at the lower temperature. Basic assumption (among others): • Harmonic transition state theory (Arrhenius behavior) w/ ΔE from Nudged Elastic Band Method (see above). ⎛ ΔE ⎞ ⎡ ⎛ ⎞⎤ ⎢ ⎜ 1 1 k = ν ⎟ ⇒ = Δ − ⎟ 0 exp ⎜− tlow thigh exp E ⎥ ⎝ kT ⎠ ⎢ ⎜ ⎟ ⎣ ⎝ kT kT low high ⎠⎥⎦ Voter et al., Annu. Rev. Mater. Res. 32, 321 (2002). Computational Materials Science and Engineering
Carbon Nanotube on Pt • From work function, Pt possible lead candidate. • Structure relaxed with VASP. • Very small relaxations of Pt suggest little wetting between CNT and Pt (⇒ bad contact!?). Computational Materials Science and Engineering
Page 1 and 2: Ab-initio Assisted Process and Devi
Page 3 and 4: 1. Semiconductor Technology Scaling
Page 5 and 6: Role of Ab-Initio Methods on Nanosc
Page 7 and 8: Bridging the Length Scales: Ab-Init
Page 9 and 10: Buczko et al. Abrupt vs. Diffuse In
Page 11 and 12: intensity (a.u.) 70 60 50 40 30 20
Page 13 and 14: site and momentum resolved DOS Si-L
Page 15 and 16: 0.5 nm nm Si Combining Theory and E
Page 17 and 18: Band Line-Up Si/SiO 2 Real-space ba
Page 19 and 20: Intensity Z-Contrast Ge/SiO Interfa
Page 21 and 22: Monte Carlo Results - Animation •
Page 23 and 24: 0.5 nm Si Intensity Si/SiO vs. Ge/S
Page 25 and 26: Conclusions 2 • Atomic-scale char
Page 27 and 28: I p ( ) ( ) 2 V = ∫ T , ( ) ( ) =
Page 29 and 30: The Molecular Transport Problem I E
Page 31: Accelerated Molecular Dynamics •
Page 35 and 36: Carbon Nanotube on Ti •Large rela
Page 37 and 38: Contact Dependence of I-V Curve for
Page 39 and 40: Contact Dependence of I-V Curve for
Page 41 and 42: Funding • Semiconductor Research
Page 43 and 44: Right: • Ti below 10 a.u. and abo
Page 45 and 46: The main peak in the X structure is
Page 47 and 48: Current (A)
Page 49 and 50: Previous calculations and new ones.
Page 51 and 52: MD smoothes out most of the conduct
Page 53 and 54: MOSFET Scaling: Ultrashallow Juncti
Page 55 and 56: Ab-Initio Calculations - Standard C
Page 57 and 58: How To Find Migration Barriers I
Page 59 and 60: Calculation of Diffusion Prefactors
Page 61 and 62: T( o C) Reason for Deactivation - S
Page 63 and 64: Cluster Formation - Reaction Barrie
Page 65 and 66: Activation and Clusters 30 min anne
Page 67 and 68: *A. Asenov Statistical Effects in N
Page 69 and 70: Vacuum level E F Lead CNT VB CNT-FE
Page 71 and 72: The main peak in the X structure is
Page 73: PDOS for the relaxed CNT in line wi

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