Revealing  hidden  informa0on  in  materials  ...  

Neutrons for Science, Neutrons for Society

Rome, 4th June 2014

•  Uncharged,  subatomic  par0cles  found  in  atomic  nuclei  •  Approx.  mass  of  neutron,  v  =  2.2  km/s  at  RT  •  Wave-­‐par0cle  duality,  l =  0.18  nm  at  RT  

Nuclear  reactor  (ILL)  Uranium  fission  reactor  

235U  +  1n  =>  fission  fragments    +  2.4  1n  +  192.9  MeV  

Neutrons  

•  Uncharged,  subatomic  par0cles  found  in  atomic  nuclei  •  Approx.  mass  of  neutron,  v  =  2.2  km/s  at  RT  •  Wave-­‐par0cle  duality,  l =  0.18  nm  at  RT  

Neutrons  

800MeV  accelerator  driven  source  16n/collision  and  20Mev/n  Pulsed  and  broad  energy    

Spalla3on  (ISIS)  

Neutrons  use  mainly  the  sca8ering  approach  

Detect  change  in  direc0on  and  energy.  That  is  it!  

Neutrons  An  ideal  probe  at  the  atomic  scale

•  Like  X-­‐rays  thermal  neutrons  possess  the  right  wavelengths.  •  In  addi0on  neutrons  possess  the  ideal  energies  for  spectroscopy  of  thermal  fluctua0ons.  

From 1000 nm" Up to 0.001 nm"

Hot Neutrons"

Cold Neutrons"

5"

Neutrons  Neutrons  interact  with  Nuclei  

•   are  sensi0ve  to  light  atoms,  par0cularly  hydrogen  •   can  exploit  isotopic  subs0tu0on,  especially  H/D  •   ‘see‘  materials  differently  to  X-­‐rays,  complementary    

D  

000  

H  

X  -­‐  rays  

neutrons  

Cs  Zr  Mn  S  O  C  Li   Cs  Zr  Mn  S  O  Li  

X  -­‐  rays  

neutrons  

DNA without H DNA with H

Neutrons  Neutrons  are  a  neutral  par0cle  

•   are  highly  penetra0ng  •   can  be  used  as  non-­‐destruc0ve  probes,  •   can  be  used  to  study  samples  in  extreme  environments  

•   study  microscopic  magne0c  structures  •   study  magne0c  fluctua0ons  ,  and  •   develop  magne0c  materials    

Neutrons  Neutrons  have  magne0c  moment  and  spin  

•   formed  into  polarised  beams,  •   study  nuclear  (atomic)  orienta0on,  and  •   separate  coherent  from  incoherent  scadering  

Neutrons  The  neutron  itself  

•  Neutrons  for  nuclear  and  par0cle  physics  •  Cold  (meV)  and  ultracold  (<  250  neV)  neutrons  as  a  tool  to  study  the  neutron  itself:  –  Does  it  have  an  electric  dipole  moment  ?  Predic0on  of  the  standard  model  that  its  edm  is  equivalent  to  e-­‐  and  H+  separated  by  d(Earth)  

–  How  long  does  it  live  when  free  outside  the  nucleus  ?    

Jenke et al., Nature Physics 2011, Abele und Rauch, New J. Phys. 2012"

Quantum Bouncers"

The neutron as a very sensitive probe of the gravitational field chasing theories of dark matter and dark energy."

European  Photon  &  Neutron  Science  Campus  

ILL  is  leading  the  world  of  neutron  science    

since  40  years  

ESRF  

ILL  Neutrons!

X-Rays!

ILL member countries

Germany: 25 % UK: 25 % France: 25 %

Spain Italy Switzerland India Poland CENI (Austria, Czech Republic, Hungary, Slovakia)

TRANSNI (Belgium, Sweden, Denmark)

Europa from its best side."

ILL  Community  •  500  staff    •  4500  users    •  1400  proposals  •  2000  user  visits  •  800  experiments  •  200  reactor  days  •  27  instruments  •  600  refereed  papers  

!Italy  @  ILL   •   Italy  joins  ILL  in  1997.  

•   Italy  receives  5-­‐6%  of  ILL  beam  0me.  •   Italy  operates  2  CRG’s  (BRISP  and  IN13).  • ILL  profits  from  a  large  number  of  Italian  staff.  • Italy  is  by  far  the  strongest  contributor  to  ILL’s  student  popula0on.  

IN13"

BRISP"

14"

Millennium  upgrade    A  performance  gain  of  25  for  <10%  of  the  running  budget  The  Endurance  Program  will  perpetuate  this  success    

LADI"

IN12"

Transformative capabilities"

D33"

IN16B"

Lagrange"IN12"

IN5"

WASP"

Harwell  Science  &  Innova3on  Campus  

ISIS  –  Neutrons  and  Muons  

Diamond  –X  Rays  

Neutrons!

X-Rays!

Muons!

Harwell  Science  and  Innova3on  Campus  

 Diamond  

ISIS  

~  1200  users/yr  ~450  publica0ons/yr  (130  high  impact)    

~700  experiments/yr  150  days  running  (50  industry)  

     

World  leading  exper0se  and  instrumenta0on  in  the  applica0on  of  neutrons  to  condensed  mader  

science      

ISIS  Staff  131  invited  talks  65  external  commidee  memberships  37  scien0fic  or  technical  mee0ngs  organised  21  visi0ng  appointments  at  universi0es  30  external  grants  50  PhD  students  co-­‐supervised  

Structure  (&  morphology):  •  powder  diffractometers  •  liquid  diffractometers  •  small  angle  scadering    •  reflectometers  •  imaging/tomography    Dynamics:  •  neutron  spectrometers  (inelas0c  &  quasi-­‐elas0c)  •  muon  spectrometers    Others:  •  support  laboratories  •  irradia0on  facility  •  test  facili0es  

Target  Sta0on  2  –  Phase  2  Instruments  

IMAT  ZOOM  LARMOR  CHIPIR  

Spectroscopy  

MAPS  LET  

MARI  MERLIN  

HET    

Molecular  Spectroscopy  

IRIS  OSIRIS  TOSCA  VESUVIO    

Diffrac0on  

HRPD  SXD  POLARIS  GEM  WISH  PEARL  INES    

Disordered  Materials  

SANDALS  NIMROD  

Engineering  

ENGIN-­‐X    Large  Scale  Structures  

SANS2D  OFFSPEC  POLREF  INTER  CRISP  SURF  LOQ  

Muons  

EMU  MuSR  HIFI  ARGUS  

30  Neutron  and  Muon  

Instruments  

Agreements  with  CNR  signed  in  1985,    renewed  in  1990,  1993,  1996,  2002,  2014      Major  Science  Programme  

Italy  @  ISIS    

Strong  Involvement  in  Instrumenta0on      Strong  Involvement  in  technique  development              

Scien0fic  Applica0ons      

•   Energy/environment  •   Engineering  •   Cultural  Heritage  •   Healthcare  •   Physics  •   Food  Security  •   Materials  

   

Molecular surgery •  Modern chemistry allows us performing physics via spectroscopy

in a nano-lab accessing unprecedented guest-host conditions.

•  Neutron spectroscopy can be performed on tiny samples (100 mg) over a large energy range (1 µeV to 200 meV) complementing optic spectroscopy and NMR.

Beduz et al, PNAS 109 (2012) ���12894-12898

Transition is in principle forbidden. Cages deformed?

Ferroelectric phase?

H. Schober - 2014"

Quantum molecular dynamics of H2@C60 A.J. Horsewill (Univ. Nottingham) et al.

m ~ 100 mg

A. J. Horsewill et al., PRB 85, 205440 (2012)

IN4

Cu220 m~100mg t~2h

M. Jimenez

22"

Lagrange"

The successful marriage of chemistry and magnetism

Barker et al. Nature Physics 2012"

(Q-ω) resolved scattering intensity is converted directly into spin dynamics in

time "

Cr8"

0.24 g von Cr8F8[(O2CC(CD3)3]16"

• Modern chemistry allows custom designing molecular magnets.

•  Knowing how their magnetic

moments evolve in time would help designing applications.

•  Single crystal experiments provide

the desired information."

0.2 ps"

H. Schober - 2014"

Quantum fluctuations in Helium: The quest for the full picture

J. Ollivier 1, J. Bossy 2 , H. Glyde 3 & H. Schober 1

•  Single crystal time-of-flight measurements allow determining the full S(Q,w).

•  With the help of sophisticated software (Horace, ISIS) you can travel throug 4-dimensional S(Q,w).

H. Schober - 2014"

Understanding crystalline structure: Cubic Ice

W. Kuhs. et al, PNAS 2012"

Cubic

Hexagonal K-layer with local inversion symmetry

H-layer with local mirror symmetry

H. Schober - 2014"

A contribution to climate models

• Exact monitoring of transition dynamics from cubic to hexagonal ice including size and surface quality of crystallites.

• Results constitute important input into models of:

•  ice formation (including clathrates),

• radiation balance in the atmosphere,

• chemistry of the atmosphere.

W. Kuhs. et al, PNAS 2012"

H. Schober - 2014"

Harvesting energy from heat Thermoelectric materials

The quest: low thermal conductivity in a good electrical conductor. Solution: Creation of localised “rattling modes” via tri-vacancy clusters in Na0.8CoO2. Castep DFT Calculations

Na0.8CoO2

NaCoO2

IXS"

Voneshen et al. Nature Materials 2013

400x400x20 μm3"

H. Schober - 2014"

Harvesting energy from heat Thermoelectric materials

28"

• Complementarity of inelastic X-ray and neutron data. • IN8 data allow determining phonon lifetime τ of rattling modes. • Simple model permits to calculate thermal conductivity κ from τ. • Rattlers in non-stochiometric Na0.8CoO2 are key for reducing κ. • Road open for designing low-κ materials via vacancy patterns.

Voneshen et al. Nature Materials 2013

35x10x3 mm3"

H. Schober - 2014"

This  research  was  funded  by  the  EPSRC  and  the  ERC  and  is  part  of  a    Collaboration  between  The  Universities  of  Nottingham,  Charles  and  California,  The  Institute  of  Physics  ASCR,  Berkeley,  Universidad  Compluense  de  Madrid,  ORNL,  STFC  and  the  Hitachi  Cambridge  Laboratory.  

The  WISH  instrument  has  given  unique  informa0on  on  the  structure  of  a  new  an0ferromagne0c  spintronic    material,  tetragonal  CuMnAs.    This  material  could  be  used  in  spintronic      Devices  to  sa0sfy  the  world’s  desire  for                                                                                                  ever  more  processing  power,  at  ever                                                                  diminishing  energy  costs,  in  even  0nier                                                        devices.  

Spinning out the future of our electronic devices

Patterning thin films with light

Him Cheng Wong et al., Advanced Materials (2012)"

� Fullerenes are known to stabilize polymer films, e.g. against dewetting.

� It is found that the effect can be enhanced by irradiation with light. � Using masks this allows patterning of thin films.

H. Schober - 2014"

Patterning thin films with light

Him Cheng Wong et al., Advanced Materials (2012)

�  Neutron reflectometry shows homogeneous C60 distribution. �  No C60 interface layer is detected. �  Light illumination does not change the scattering length profile. ⇒ We are dealing with a bulk effect. Conclusion: Stabilization is due to photo-induced oxidation. "

H. Schober - 2014"

(1)  Objec0ve:  Improve  loading  efficiency  with  IPM  addi0ve.  3-­‐fold  increase  in  lipid  dynamics  correlated  to  3-­‐fold  increase  in  amount  of  drug  released.      

(2)  Objec0ve:  Improve  stability  with  addi0on  of  chitosan.  S0ffening  of  the  lipid  molecules,  especially    the  headgroup  region.    

Lipid-­‐complexes  as  nanovectors  for  low  solubility  drug  encapsula0on.  

Efficacy  measured  indirectly  from  dynamics  (IRIS  Spectrometer)  

ISIS,  U  Parma,  ILL  [Gerelli  et  al,  Chem  Phys  345,  239  (2008)]    [Gerelli  et  al,  Soy  Mader,  7,  3929  (2011)  ]  

Enhancing the stability of drug Delivery vectors

Helping drug designers find the right track

Paolo Monini, Cecilia Sgadari, Elena Toschi, Giovanni Barillari & Barbara Ensoli Nature Reviews Cancer 4, 861-875 (November 2004)"

The HIV life cycle"• HIV protease cleaves

peptide bonds in newly synthesized polyproteins at the appropriate sites.

• If its function is inhibited

then the virion cannot develop its infectious property.

• Neutron diffraction helps

improving the design of drugs that do so.

H. Schober - 2014"

Helping drug designers find the right track

• All H(D) atomic positions determined. • This neutron structure suggests that H bonding of the inhibitor to Protease

contributes less to its affinity than was inferred from the X-ray structures, which may be valuable information for the design of new Protease Inhibitors with improved H bonds.

• Concrete avenues are proposed: additional fluorine atom, water displacement etc.

Weber et al. Journal of Medical Chemistry 2013

Protease Inhibitor Aprenavir

LADI-III

H. Schober - 2014"

Structured  peaks  from  as  cast  bronzes  

dendrites  

Neutron  Metallography  at  the  service  of  cultural  heritage    microstructure  analysis  of  ancient  bronzes  

Composi0onal  varia0on  /    microstrain  broadening  

 strain  lines  

S. Siano CNR Florence Pioneer of neutron applications in cultural heritage

Intensity  varia0on  due  to  texture  

worked  grains  

S.  Siano  et  al.,  Archaeometry  48  (2006)77  

I hope you enjoyed the scenery