Atomistic modeling of the coupling between electric field and plastic

deformation 14 International workshop on Breakdown th

Science and High Gradient Technology

(HG2022) May 16-19
Soumendu Bagchi and Danny Perez | Theoretical Division (T-1), Los Alamos National Laboratory, USA

Motivation E-field Effect on Bulk Surface Nucleation of

Dislocation Activation Dislocations under E-fields
• High electric fields are inevitably encountered in several
technological applications ranging from low-cost compact Dislocation Multiplication via Frank- High stress concentration near surface steps can also lead to
nucleation of dislocation half-loops from surface in absence of
linear accelerators to miniaturized electronic devices. Read Sources any bulk sources. Fixed-end nudged elastic band (NEB)
• Material deformation in field-exposed surfaces can lead to Under a combination of electric fields and thermo-mechanical
simulations are performed to quantify activation barriers under
damage growth and plasma formation ultimately resulting in loading FR multiplication can lead to slipped surface step
electric field and thermo-mechanical stresses typically observed
the onset of device breakdown. formation which can further enhance local electric-fields and
in field driven devices.
• Experiments in past have mostly been able to capture post- stresses.
breakdown signatures.
• Atomically resolved simulation capabilities can provide Critical configurations
with 4%
iii iv 2.2%
mechanistic insight towards the early stages of breakdown Compress
formation, hence accelerating the design of robust As a dislocation loop exits the 3%

free surface, a slipped surface vii

breakdown-tolerant metals and alloys. Edge dislocation pinned by cylindrical obstacles step is formed which grows i 4%

• Material evolution under electric fields to capture damage starts to bow–out under sufficient resolved with further loop emission
shear along [11$ 0](111) 0 GV/m
growth requires scale bridging e.g. from quantum mechanical 10 GV/m 5 GV/m
Half-loop nucleation from a x
DFT to classical MD simulation and then to continuum level Field-induced Stress enhancement clean surface step(4b) under
7.5 GV/m

frameworks. Shaded region highlights the sharp change Peak traction magnitudes grow and 10GV/m and 2.2% strain
in field-induced traction magnitude due to eventually saturate with the increase in Reaction Co-ordinate Nucleation barrier and critical loop
the presence of slip step step-height
radius (saddle point structures)
Charge Equilibration based 10 GV/m
x Continuum limit from FEM Conclusions
decreases significantly with
increasing E-field and strain)

Molecular Dynamics (QEq- 18b z

• Charge-Equilibration based molecular dynamics simulations

MD)
Comparison of the energy of a can capture the localized stress enhancement near slipped
(100)-oriented Cu slab,
obtained by DFT and by Continuum limit from FEM
surfaces due to electric fields.
classical models. • While stronger E-fields magnify localized step growth in short
Charges are redistributed to range, it is the thermal stresses due to RF losses which
minimize the total electrostatic QEq-MD and Elasticity govern loop emissions from bulk at typical E-fields
energy with a total charge RSS (GPa) • Surface nucleation of dislocation half loops under external E-
Plane-strain half-space elasticity fields is shown to be favorable with higher external strain
conservation constraint. QEq-MD Elasticity
solution under tractions 𝑇) which may arise due to resistive heating and related thermo-
Introducing virtual charge 2 𝑧 " 𝑧𝑇! 𝑠 + 𝑥 − 𝑠 𝑇# 𝑠
mechanical sources.
Field-induced charge distribution 𝜎!! =− . 𝑑𝑠
acceptors and donors, the self 𝜋 𝑧" + 𝑥 − 𝑠 " "
energy of the atoms is showing a higher concentration near Resolved shear stress (RSS) in inside bulk References
surface discontinuity relative to the with surface step of 18b high under
approximated to reproduce shielded and internal regions 2 𝑧 − 𝑠 " (𝑧𝑇! 𝑠 + 𝑥 − 𝑠 𝑇# 𝑠 ) 1 . V. D o l g a s h e v e t a l . , A p p l i e d P h y s i c s L e t t e r s 9 7 ,
𝜎## =− . 𝑑𝑠 10GV/m E-field
𝜋 "
(𝑧 + 𝑥 − 𝑠 )" " 171501 (2010).
the quantum electrostatic
2. E. Z. Engelberg et al., Physical review letters 120,
energy of the system under Thermal stresses can also promote 124801 (2018)
external electric field.
surface damage 3 . A . K . R a p p e a n d W. A . G o d d a r d I I I , T h e J o u r n a l o f
Physical Chemistry 95, 3358 (1991).
trivial enhancement in
Under initially low E-fields, RSS from E-field 4 . A . F. B o w e r, A p p l i e d m e c h a n i c s o f s o l i d s ( C R C p r e s s ,
For an EAM Cu we express the electrostatic part of the
2009)
Hamiltonian as thermal stresses due to RF
5 . S B a g c h i , D . P e r e z , P h y s . R e v. A c c . B e a m s ( 2 0 2 2 )
𝑉!"# 𝒓, 𝒒 = 𝑉$%&' + 𝑉()*'+ + 𝑉,*'( heating at even low 𝜏!"
-
where, 𝑉,*'( 𝑟, 𝑞 = ∑)(𝜒) 𝑞) + 𝐽) 𝑞). ) under the constraint temperature rise e.g., 20K-40K ∆𝑇 = 20℃
Acknowledgement
. can play a key role to activate We g r a t e f u l l y a c k n o w l e d g e f u n d i n g f r o m L A N L- L D R D - D R -
∑) 𝑞) = 𝑄/%/0' . A damped dynamics algorithm is used to solve
emissions at typical fields. 2020057 and LANL-IC for the supercomputing resources.
the long-range minimization problem.

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