MODA o Impu i y Di usion
Simula ed in p ojec AddMo ePowe
OVERVIEW o he SIMULATION
1 USER CASE
The me alliza ion pla e made ou o coppe o powe semiconduc o s plays an
impo an ole in he he mal managemen . Du ing se ice a ele an ed
empe a u es, impu i ies p esen in he base ma e ials migh edis ibu e
which lead o local a ia ions o he ma e ial p ope ies.
2CHAIN OF
MODELS MODEL 1
A di usion model based on chemical po en ials o mul iple
phases. I is coupled o o he models, e.g. o mechanics
(aniso opic elas ici y and c ys al plas ici y) and o
empe a u e
3
PUBLICATION
PEER-
REVIEWING THE
DATA
This simula ion has no been published ye
4ACCESS
CONDITIONS
An enhanced e sion o DAMASK (h ps://damask -mul iphysics.o g ) has been
used. DAMASK is ee and open sou ce so wa e acco ding o AGPL 3.
5WORKFLOW AND
ITS RATIONALE
The aim o his wo k low exaple is o demons a e he capabili ies o he
model o p edic impu i y di usion in polyc ys alline ma e ials. Coupling o
o he ields is no conside ed o keep he model simple and ocus on he no el
aspec s.
Wo k low pic u e
MODA 2021. Released on emmc.eu in May 2017
Geome y, O ien a ion,
Cons i u i e
pa ame e s, Chemical
po en ial
Con inuum/Solid
mechanics
Elemen
dis ibu ion
Va ious, e.g.
e olu ion o e
ime/loca ion
Model Raw ou pu P ocessed ou pu Use case inpu
MODA
Physics-based Model
MODEL 1
Impu i y di usion
1 ASPECT OF THE USER CASE/SYSTEM TO BE SIMULATED
1.1
ASPECT OF THE
USER CASE TO
BE SIMULATED
P edic ion o impu i y di usion
1.2 MATERIAL Coppe (Oxygen- ee high he mal conduc i i y, OFHC)
1.3 GEOMETRY
Flexible. Fo a simple es case, use a sphe ical inclusion in a
single c ys al wi h cube o ien a ion. The ini ial concen a ion is
se o 98%-2% in he inclusion and 100% elswhe e.
1.4 TIME LAPSE lexible
1.5
MANUFACTURIN
G PROCESS OR
IN-SERVICE
CONDITIONS
The s ess on he sides o he olume elemen is se o 0.0 MPa.
Pe iodic bounda y condi ions apply.
1.6 PUBLICATION
ON THIS DATA n/a
MODA 2021. Released on emmc.eu in May 2017
2 GENERIC PHYSICS OF THE MODEL EQUATION
2.0
MODEL
TYPE AND
NAME
Con inuum model/Solid Mechanics.
2.1 MODEL
ENTITY
The en i ies in his ma e ial model a e ini e olumes/g ains.
2.2
MODEL
PHYSICS/
CHEMISTRY
EQUATION
PE
Physical
Equa ion
Di usion
wi h conse a ion o mass
Physical
Quan i ies
1. cm: concen a ion o componen m
2. jm: lux
3. m: op ional sou ce o sink he ma ix
4. N: numbe o componen s
2.3
MATERIALS
RELATIONS
Rela ion
Physical
quan i ies/
desc ip o s
o each
MR
Mm: a omic mobili y
µm: chemical po en ial
ψ: ee ene gy
ψhom: homogeneous pa o he ee ene gy
ψg ad: g adien /in e ac ial pa o he ee ene gy
κ: g adien coe icien
2.4 SIMULATED
INPUT n/a
MODA 2021. Released on emmc.eu in May 2017
3 SOLVER AND COMPUTATIONAL TRANSLATION OF THE SPECIFICATIONS
3.1 NUMERICAL
SOLVER Fini e di e en sol e based on PETSc
3.2 SOFTWARE TOOL
DAMASK (license AGPL 3)
h ps://damask-mul iphysics.o g
h ps://doi.o g/10.1016/j.comma sci.2018.04.030
3.3 TIME STEP 10s (in o al 100 ime s eps)
3.4
COMPUTATIONAL
REPRESENTATION
PHYSICS
EQUATION,
MATERIAL
RELATIONS,
MATERIAL
n/a
3.5
COMPUTATIONAL
BOUNDARY
CONDITIONS
Pe iodic bounda y condi ions apply
3.6
ADDITIONAL
SOLVER
PARAMETERS
See PETSc manual
MODA 2021. Released on emmc.eu in May 2017
