Documentation

Accepted formats, quantities and rules

Each upload field names the accepted formats and how to export them from the common instrument software; there is no error state, only the list of accepted formats. This page is generated from data/quantities.json, version 2026.09.05-1.

Accepted file formats by measurement

Quantity	Instrument	Accepted formats	Columns	How to export	Uncertainty after
grain size d	XRD (Scherrer, Williamson-Hall)	.xy, .xrdml, .raw converted to .xy	two columns, 2theta and intensity	Bruker DIFFRAC.EVA: File, Export, .xy. PANalytical: save .xrdml directly.	15 %
	EBSD	.ang, .ctf	TSL .ang or Oxford .ctf grid	AZtec: Export, HKL .ctf. OIM: File, Export, .ang.	5 %
residual stress sigma_r	XRD sin^2 psi	.xy per psi tilt, psi list	one .xy per tilt plus a text list of psi angles	Export each tilt scan as .xy; list psi values in a .txt.	10 %
	wafer curvature (Stoney)	curvature before and after in m^-1	two numbers	Profilometer or FSM report: read curvature in m^-1.	10 %
layer thickness h_i	SEM cross-section	image with scale bar	user marks two points	Save .tif with the scale bar burnt in.	5 %
	XRR	.xy	2theta and intensity	Export reflectivity scan as .xy.	1 %
composition composition	EDS, XPS	.csv, .txt exported tables, .vms	element and atomic fraction	EDS: export quant table as .csv. XPS: save survey as VAMAS .vms.	8 %
linear CTE alpha	dilatometry	.csv T vs dL/L	T in K or C, dL/L	Export the run as .csv with temperature and strain columns.	3 %
Young's modulus E	nanoindentation	.csv load-displacement, vendor summary	load, displacement	Export the indent curves or the summary table as .csv.	8 %
interface toughness G_c	four-point bend, DCB, scratch	.csv load-displacement	load, displacement	Export the test-frame record as .csv.	20 %
activation energy Q	permeation or diffusion couple	.csv t and J	time in s, flux in mol m^-2 s^-1	ISO 17081 cell: export transient as .csv.	10 %

Input quantities

Symbol	Name	SI unit	Shown as
E	Young's modulus per material, per form, per T	Pa	GPa
nu	Poisson ratio	1	1
alpha	linear CTE secant value over the T window; rule R02 handles T dependence	K^-1	1e-6 K^-1
sigma_y	yield strength per form and T	Pa	MPa
sigma_c	allowable stress for the criterion ceramic: strength or fracture stress; metal: sigma_y; user may override	Pa	MPa
K_Ic	fracture toughness	Pa m^0.5	MPa m^0.5
G_c	interface toughness with mode mixity psi at which it was measured	J m^-2	J m^-2
psi	mode mixity phase angle at which G_c was measured	rad	deg
h_i	layer thickness	m	um or nm
d	grain size from XRD Scherrer or EBSD; rule R10	m	nm
sigma_r	residual stress from XRD sin^2 psi or Stoney; rule R11	Pa	MPa
D0	Arrhenius prefactor lattice or GB	m^2 s^-1	m^2 s^-1
Q	activation energy lattice or GB	J mol^-1	kJ mol^-1
delta	grain-boundary width default 0.5 nm unless source gives	m	nm
T	temperature from duty cycle	K	K
t	time from duty cycle	s	s
p	pressure from duty cycle	Pa	MPa
n	number of interlayer steps	1	1

Rules R00 to R24

R00 preferred value selection derived
choose row with quality A > B > D > C, matching form, T window containing operating T; else nearest T with flag extrapolated
house rule
R01 biaxial modulus derived
M = E / (1 - nu)
standard
R02 total CTE mismatch derived
alpha_metal - alpha_ceramic, secant values over [T_ref, T_op]
standard
R03 temperature excursion derived
T_process - T_op (sign carried)
R04 unrelieved mismatch stress derived
sigma = M_film * Delta_alpha * Delta_T
Stoney/Timoshenko limit
R05 step stress of a modulus-compensated graded stack derived
sigma_step = M_H * Delta_alpha_tot * Delta_T / (n + 1)
Paper 2 minimax
R06 survival criterion output
Phi = M_H Delta_alpha_tot Delta_T / ((n + 1) sigma_c); pass if Phi <= 1
Paper 2
R07 minimum step count output
n_min = ceil(M_H Delta_alpha_tot Delta_T / sigma_c) - 1, floor 0
Paper 2
R08 membrane stress in the compliant metal layer derived
sigma_mem = E_m/(1-nu_m) * Delta_alpha_(m,sub) * Delta_T, capped at sigma_y with plastic strain reported
Paper 1
R09 plastic strain derived
epsilon_pl = (sigma_mem - sigma_y)/E_m if sigma_mem > sigma_y
Paper 1
R10 grain size from XRD derived
Scherrer d = K lambda / (beta cos theta), K = 0.9, beta^2 = beta_obs^2 - beta_inst^2; lower bound when strain broadening is present; Williamson-Hall when >= 3 reflections
Paper 3 scripts
R11 residual stress from XRD derived
sin^2 psi: sigma = (E/(1+nu)) * (d(d_psi)/d(sin^2 psi)) / d_0
standard
R12 effective diffusivity in a polycrystal derived
D_eff = D_l + (3 delta / d) D_gb; D = D0 exp(-Q/RT)
Paper 3, Hart
R13 barrier breakthrough time output
t_bt = h^2 / (6 D_eff); Harrison regime A if sqrt(D_l t) > d, C if sqrt(D_l t) < delta, else B
Paper 3
R14 duty-cycle pulses survived output
sum of segment t_i D_eff(T_i) until h^2/6 is consumed
Paper 3
R15 survival probability output
Monte Carlo over inputs (lognormal D0, normal Q, E, alpha, uniform d); fraction of draws with N_surv >= N
Paper 3, Paper 5
R16 strain energy release rate derived
G = Z sigma^2 h / E_bar, E_bar = E/(1-nu^2), Z = 0.5 edge delamination, Z = 1.976 channelling crack
Hutchinson and Suo 1992
R17 phase angle of loading derived
from Dundurs alpha_D, beta_D; edge delamination psi approximately 52 deg for alpha_D = 0
Hutchinson and Suo 1992
R18 fracture margin output
margin = G_c(psi) / G; G_c(psi) = G_Ic [1 + tan^2((1 - lambda) psi)], lambda default 0.3; delamination if margin < 1
Paper 4
R19 weakest interface output
minimum over interfaces of 1/Phi and R18 margin, and the minimum R13 time; verdict names the interface and the mechanism
house rule
R20 Sobol indices output
first-order and total S_i of the verdict quantity over the input distributions, Saltelli sampling
Paper 5
R21 measure-next ranking output
rank inputs by S_Ti x relative uncertainty x (1 / instrument cost); top three with instrument and expected uncertainty after measurement
Paper 5
R22 Dundurs parameter derived
alpha_D = (E_bar_1 - E_bar_2)/(E_bar_1 + E_bar_2)
standard
R23 process window output
set of (T_process, ramp) for which R06 and R18 pass and R13 exceeds the duty; 2D region
house rule
R24 membrane gate output
pass if h_m sigma_y >= sum over ceramic-side layers of sigma_i h_i
Paper 1 membrane_gate.py

Data provenance

Every property row carries a source, a quality grade (A measured and peer-reviewed, B handbook, C calculated or estimated, D vendor datasheet), a form and a temperature window. The current seed holds 41 property rows for 10 materials and 6 interface rows, all quality C from the placeholder source, to be replaced by literature values one row at a time.