Atomistic modeling of materials - mit

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Can control phenomena that take place: Investigating metastability in Al-LiExperimentalCalculatedFigure courtesy Dr. M. Sluiter2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N Marzari
Computational Design of a High Voltage Li Battery Electrodesystematic search of effect ofcrystal structure, cation, andanion chemistryGraph removed for copyright reasons.search led to Al-doping as lightand inexpensive element to raisevoltagecomputations used to designsynthesis conditions2/1/05 Massachusetts Institute of Technology 3.320 Atomistic Modeling of Materials G. Ceder and N Marzari
Page 1 and 2: Atomistic Modeling of MaterialsIntr
Page 3 and 4: General Literature (specific refere
Page 5 and 6: Calendar (subject to change) Tues,
Page 7 and 8: Modeling to decide on important out
Page 9 and 10: Why do you want to learn modeling ?
Page 11 and 12: Some things are easier with calcula
Page 13: Some things can be done FAST: High
Page 17 and 18: There are still many things experim
Page 19 and 20: Energy ModelsImportant because it i
Page 21 and 22: Outline for discussion of empirical
Page 23 and 24: Lennard-Jones: A simple two-paramet
Page 25 and 26: To represent lattice parameter, ene
Page 27 and 28: Morse Potential for Stretching of C
Page 29 and 30: Two diagrams removed for copyrightr
Page 31 and 32: Lack of Environment Dependence in P
Page 33 and 34: Energy as Function of Coordination:
Page 35 and 36: Some conclusions so farBond strengt

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