Condensed Matter Physics at...
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Condensed Matter Physics at ICTPSandro Scandolo
The Abdus Salam International Center for Theoretical Physics The Condensed Matter and
Statistical Physics Group
(left to right)M. KiselevR. GebauerN. BinggeliS. ScandoloM. PoropatE. TosattiV. Kravtsov M. Marsili R. ZecchinaS. Franz
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The Condensed Matter and Statistical Physics Groupy p
Nanoscience: quantum simulations to design
Complex systems and networks:Internet, financial markets, socialg
new nanomaterials networks
ihdψ/dt = Hψψ ψ
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Electronic nanodevices:the resistance of carbon t e es sta ce o ca bonanotubes
R G b t l Ph R L tt 2005R. Gebauer et al, Phys Rev Lett, 2005
Current
Water nanodrops:an important contributor to the greenhouse effect
S. Scandolo et al, J. Chem. Phys 2008
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Simulating matter at extreme conditionsg
Sandro Scandolo(the Abdus Salam ICTP, Trieste, Italy)Trieste, Italy)
ICTP-IEAE Workshop A il 2009April 2009
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Diamond Graphitep
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High pressure in
Materials Science Planetary SciencePhysics
1991: Earth’s core conditions
1951: the first man-made diamonds
conditionsreproduced in the laboratory
1935: prediction ofmetallic hydrogen
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Scandolo & Jeanloz, American Scientist (2003)
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Shock waves Diamond anvil cell
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Scandolo & Jeanloz, American Scientist (2003)
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Quantum simulations: The “standard model”
“Molecular dynamics”for atoms
Ma = F = -dE/dR
Hψ Eψ
Schroedinger equationfor electrons
Hψ = Eψe--e- interactions:
Density Functional Theoryl i i t tiElectron charge density in SiO stishovite
R. Cohen
e--nuclei interactions:Pseudopotentials
“Ab-initio” molecular dynamics = Classical molecular dynamics in the
Electron charge density in SiO2 stishovite
Ab initio molecular dynamics = Classical molecular dynamics in the potential energy surface generated by the electrons in their quantum ground state
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Far-IR water vapor absorption
Water vapor
Collisional broadening does not have the correct temperature dependence
Absorption shape of water nanodroplets would have to be different than bulk forms
1200 cm-1400 800
Vapor absorption must be due to
NB: Isolated water molecule does not absorb in the far-IR
W t b ti i diff t1) collisional broadening or 2) water nanodroplets (mostly
dimers)
Water vapor absorption is different from ice and liquid water
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Ab-initio molecular dynamics at 200 K
“Fluid” dynamics even yat 200 K
Jumps between different locally stabledifferent locally stable conformations (ring, book, cage)
Ring conformation predominant due to entropic effects
Total dipole moment
Absorption coefficient from MD trajectory
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Far-IR absorption by water nanoclusters
M.-S. Lee et al, J. Chem. Phys. 2008
Water dimer absorption is indeed different from ice and liquid water
Emergent atmospheric nanoscience?
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Comparison with water vapor
Water vapor absorption
M.-S. Lee et al, J. Chem. Phys. 2008
Absorption coefficientfor dimers at atmosphericconditions (220 K)( )
Water dimer absorption agrees qualitatively with vapor
Water dimers co ld be responsible for apor absorption ifWater dimers could be responsible for vapor absorption if their concentration was higher than currently estimated
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Diamond Graphitep
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Atomistic mechanism of the graphite to diamond transition
Possible paths
1 picosecond
S. Scandolo et al., Phys. Rev. Lett. 74, 4015 (1995)S. Scandolo et al., PRL 74, 4015 (1995)
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Water and hydrogen at planetary conditions
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60% molar fraction
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phase diagram of water from first principles
C. Cavazzoni et al., Science 283, 44 (1999) Experimental confirmation (?)of superionic phase: A. Goncharov et al.,Phys. Rev. Lett. (2006)
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C. Cavazzoni et al., Science 283, 44 (1999)
Superionic
C. Cavazzoni et al., Science 283, 44 (1999)
pWater
P = 150 GPaT = 2500 K
P t diff i b h iProton diffusion by hopping
Oxygen sublattice remains crystalline
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>90% molar fraction>90% molar fraction
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E. Wigner and H.B. Huntington
“On the possibility of a metallic modification of hydrogen”p y y gJ. Chem. Phys. 3, 764 (1935)
Hemley and Mao, Rev Mod Phys
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??
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?
• At which depth does hydrogen become an electrical conductor?p y g
• Is metallization accompanied by a sharp density change?
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Molecular to non-molecular transition
S. Scandolo, Proc. Natl. Acad. Sci. USA, 2003
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Is there a first-order phase transition inside Jupiter/Saturn?
300075 GPa
(A) (B)
S. Scandolo, Proc. Natl. Acad. Sci. USA, 2003
n fu
nctio
n
3000
ure
100 GPaJupiter/Saturn isentrope
r cor
rela
tion
2000
empe
ratu
re
112 GPa
137 GPa
Non molecular liquidMolecular
liquid
H−H
Pai
r co
1000
Tem
150 GPa
0 1 2 3 4
H
0
175 GPa
Phase III
Phase I
0 1 2 3 4r (A)
0 50 100 150 200Pressure (GPa)
0
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Diamonds in the sky?
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Scandolo & Jeanloz, American Scientist (2003)
H2O+CH4+NH3
Marvin Ross, “Diamonds in the sky” Methane was found to , yNature (1981) dissociate under a shock wave
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Dissociation of methane at extreme (planetary) conditions
F. Ancilotto et al., Science 275, 1288 (1997)
Compressed methane Compressed methane p pafter heating to 4000 K
L.R. Benedetti et al., Science 283, 100 (1999)
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“Polymeric” CO2
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SiO2CO2 SiO2CO2
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Silica-like CO2 : the crystal phasesSilica like CO2 : the crystal phases
Serra, Cavazzoni, Chiarotti, Scandolo, Tosatti, Science 284, 788 (1999)
Experimental confirmation of silica-like CO2
Y t l S i 283Yoo et al, Science 283, 1510 (1999)
1000 K100 GPa
Molecular CO2(phase III) Layered tetrahedral CO2
+ Molecular CO2 predicted to tranform into a silica-like crystal at high pressure
Crystal structure of silica-like CO2 not yet determined
+ Silica-like phases of CO2 predicted to be ultrahard Is there a glass analog?
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Silica-like CO2 : an amorphous phase?
Compression by ab-initio molecular dynamics gives:
At 1000 K and 100 GPa:At 1000 K and 100 GPa: a crystalline (layered) phase
At 2000 K and 80 GPa: an amorphous phase
Serra Cavazzoni Chiarotti Scandolo TosattiSerra, Cavazzoni, Chiarotti, Scandolo, Tosatti, Science 284, 788 (1999)
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Octahedral CO6
Tetrahedral CO4Carbonia: silica-like h COamorphous CO2
Disappearance of crystalline peaks at ~50 GPa
Impossible to distinguish between tetrahedral and octahedral coordination from diffraction
M. Santoro, F. Gorelli, R. Bini, S. Scandolo, G. Ruocco, W. Crichton, Nature 441, 857 (2006)
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Carbonia: Mixed 3- and 4-fold coordination
J.A. Montoya, R. Rousseau, M. Santoro, F. Gorelli, S. Scandolo, Phys. Rev. Lett., 100, 163002 (2008)
4-fold coordination
IR absorption
C=O
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Can we catalyze the reaction?
Insertion of Ti(CO2)4 lowerstransition pressure and stabilizes carbonia at ambient Pcarbonia at ambient P
J. Montoya, R. Rousseau, SS, to be published
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