Users manual for GRIZZLY

The RCOLD command is used to specify the zero pressure density for the coldKelvin... specify temperature for 1/2 TS substitutionin TFDsuppress temperaturesfrom default grid combinationof

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LA-10244-M UC-32 and 34 Issued: September 1984

User% Manual for GRIZZLY

&—

~ - , - ,

USER’S MANUALFOR GRIZZLY

by

ABSTRACT

runs on the Los Alamos CRAY-1 computers

incor-1-3

4-6

properties such as opacity and conductivity

GRIZZLY allows the users to

produce tables;

density scaling, etc.;

formatted files All displays of tables or thermodynamic functions are written

devel-opment

L,

up=

o

GRIZZLY

MASS GET DIR=/LTE GRIZ GRZDB

The name of the input command file is specified by iname The default for

user to run interactively

Cname PI Pz P3 ““” /.

1

slash (/)

enamel PI P2 P3

Each new

—

D EOS Evaluation

Tables are generated on the compression and temperature grid existing when

execute EOSMX, hence i + NMIX + 1 < 7,— or NMIX < 6 - i.—

volume mixing rule

v COLD CURVEMODELS

9,14

9

a tabular nuclear model, then mnl may be set to TAB and mn2 to the nuclear table

P

SP

The command

or USUPKScommand

MODMRS2i null mn2 /

MODMRS2

MODMRS3i mnl mn2 /

MODMRS4i mnl mn2 /

that solid zero-point lattice

param-are

thevibra-

tions are included in the tables generated by these models All models may be

COWANi /

TFDC i /

TFDTOT i /

evaluated for each constituent atom of the mixture All tables are generated on

ABAR abar /

BREFbref/

CLJ clj /

CMATcmat /

CVIR cvir /

Kelvin

DEBSHKC c /

DEBSHKKScoo/

This command is used to specify the exponent used in the Lennard-Jones match

P

IGRUN igrun /

MODCmode /

MODNmodnl modn2 /

MODEmode /

The RCOLD command is used to specify the zero pressure density for the cold

Kelvin

TSTFD tstfd /

USEALL i /

USEZ i /

alternativemay be used

with the temperature grid

TSUP k tl t; L2 t; /

CGRI)ql r12 ““” /

spec-ified in ascending order

CLIN n t’ll rln /

TLIN n t-l tn /

CLIN and TLIN commands

added to the grid

CLINA n ql qn /

CLOGAn ql tln /

have logarithmic spacing

USEC i /

USET i /

controls the sparsing for nuclear models, and KCTFD controls sparsing for the

all compression sparsing factors

KTMIX k /

KTNUCk /

KTTFD k /

1

-lo

value to remain unchanged

1

remain unchanged

badThis

The SUP command suppresses data on table il and creates the resultant

KRTAB k /

KTTAB k /

remain unchanged

C All three

fractions are input The ij’s are table numbers for mixture component j, and the

‘j

further use

of mixture components

COLDMXi mc mnl mn2 /

are used

ELECMXi me /

MXi/

MXC i /

TFDCMXi /

TFDMXi /

These commands calculate TFD cold curves and TFD thermal electronic tables,

The scaling

2“

SUBCLDi /

This command subtracts the isotherm of lowest temperature of table i from all

parameters

PCTAB i r1 p1 rz P2 /

MIX, SUP, and ALL DATA will provide a list of raw data used by the models (see

default data settings

XIV EOS DISPLAY

isochores, and isotherms, respectively

units

DUNITS run tun pun eun vun /

multipliers, respectively All parameters correspond to conversion factors for

1 and r2

the display

RHOiitp/

or set to TTY, the display is sent to the user’s terminal If idev is set to P,

CHGMchgm /

The parameter chgi specifies

perature

THLIN n tl tn /

commands

TENT tentl tent2 /

respectively

meshes

and risob

TISBGRD tl t2 /

(HUG command)

‘lscGm ‘1 ‘2 “ “ “ ‘

comand)

codes existing at the laboratory

WSES id fn il tl i2 t2 ipe /

RTAB i fn kyl ky2 /

1

XVI EXAMPLES

5P

contribution for the pressure, energy, and free energy, respectively The

ex-tracted from the HUGDATA20 file

18

not enough grid points around ambient conditions to resolve the structure of theEOS.

shown in Fig 16-5-2

ACKNOWLEDGMENTS

forand

A,

energies

s=- kB fJ %# 2{f(r,p)log f(r,p) + [1 - f(r,p)]log[l-f(r,p)]] (A-5)

The solution of this is the Fermi-Dirac distribution function

calculated

APPENDIXBHIGH DENSITY MATCH

9

The version of the TFD match in PANDAhad an additional term in Eq (B-3) In

APPENDIXCMIXING SCHEMES

I

1

solutions of Eq (C-l) In particular, this scheme does not work in regions of

This method is fast because it is noniterative and does not encounter

volume at high densities

APPENDIXDDENSITY SCALING

and T is the temperature

specify compressionsadd compressionschange table point

hugoniot

compression

compression

copy table

78181812

181812

22231017

132613

13

specify cohesive energy (kcal/mole)

modelcompute mixture electronicterminate

computecomputespecifymixingspecifyspecifycomputecomputecomputespecifycomputecomputespecifycomputecomputecomputecomputespecify

EOS for elementsEOS for mixtureaccuracy parameter

method forisentropeisobarisochoreisothermcold curve

compression

1313

1010262513

13131010

2245613

1314141026271121142728282919sparsing factor

raw data

specifyspecifyspecifycomputecomputecomputecompute

nuclear model

mix cold curves for specifiedmixture

specify a mixtureprint table

14141588992222

152624

specify reference density

P

P

212623162727

272616282929292329302320

20

20

20

231616

suppression string

suppression string

temperatureslist tables temperatures

isentrope search

components

components

add temperatures

grid

grid

grid

21

20

2320

2628

7,1122

22

111118182727

27

2828

282829

2918181818

specify temperature for 1/2 TS substitutionin TFD

suppress temperaturesfrom default grid

combinationof USEC, USET, and USEZ use compressionsfrom table

use temperaturefrom table use atomic number, weight and density from table

specify us-u table (cm/psec)

P specify us-u table (km/see)

P compute virial match write tables to SESAME file write table to data base file specify exchange parameter specify atomic number

24 16 16

16

18

16 19 19 16

17

17

11 30 3 17 17

TABLE IX-2

o

0.1 1 3 10 20 100 600 6000 100000

DEFAULT TEMPERATURE GRID (eV) 0.0125 0.025692 0.25 0.5

I 1.

F Dowell, “SESAME ’83: Repor on the Los Alamos Equation-of-State Library,v Los Alamos National L boratory report LALP-83-4 (February 1983).

I

B I Bemett, J D Johnson, G I Kerley, and G T Rood, ‘Recent Developments in the Sesame Eq ation-of-State Library,” LOS Alamos

1

Scientific Laboratory report LA- 130 (February 1978).

J Abdallah, Jr., G I Kerley, I Bemett, J D Johnson, R C Albers, and W F Huebner, “HYDSES: A Subroutine Package for Using Sesame in Hydrodynamic Codes,”

Scientific Laboratory report LA-8209

‘EOSPAC: A Subroutine Package for Accessing the Data Libra~y,H Los Alamos National Laboratory report LA-9728-M (August 1983).

I

J M Hyman and M M Klein, “EO MOD: A Subroutine Package for Calculating Equation of State and Opacities “ Los Alamos National Laboratory report LA-8502-M (October 1981).

1

M S Shaw and G K Straub, ‘HYDROX:

Hydrodynamics Code,” Los Alamo Nationa

(March 1981).

The T-4 code EOSCRAY was develop d at Los

A One-Dimensional Lagrangian Laboratory report LA-8642-M

Alamos by B I Bennett.

I

No formal documentationexists f r EOSCRAY.

G I Kerley, “User’s Manual fo PANDA: A Computer Code for Calculating Equations of State,w Los Alamo National Laboratory report LA-8833-M (November 1981).

GRIZZLY uses a version of CANDID developed byD A Liberman and modified

by J D Johnson The basic phys cs is discussed in Appendix A J

Joseph Abdallah, Jr., “MIXB:

I

BCON Controller for Generating and Maintaining Sesame Library Files of Mixture Data,” Los Alamos Scientific Laboratory report LA-8219-M (Apr”l 1980).

1

B I Bennett, “A ComputationallyEfficient Expression for the Temperature Isotherm in Equations of State,M Los Alamos Scientific Labor- atory report LA-8616-MS (December 1980).

Zero-S L Thompson and H Zero-S Lawson, ‘Improvements the Chart-D Hydrodynamic Code III: Revised Analytic Equations of State,M Sandia National Laboratory report SC-RR-710714 (March 1972).

Radiation-G I Kerley, ‘Rational Function Method of Interpolation,”Los Alamos Scientific Laboratory report LA-6903-MS (August 1977).

S P Marsh, Ed., LASL Shock Hugoniot Data (Universityof California Press, Berkeley, 1980).

J D Johnson and S P Lyon, “SES2D User’s Manual,” Los Alamos National Laboratory report LA-9164-M (April 1982).

M S Hoyt, ‘User’s Manual for LASL Shock Hugoniot Data File,H Los Alamos Scientific Laboratory report LA-7887-M (July 1979).

K A Gschneider,Solid State Physics ~, 275 (1964).

R P Feynman, N Metropolis, and E Teller, Phys Rev 7&, 1561 (1949).

R D Cowan and J Ashkin, Phys Rev 105, 144 (1957).

Figure 16-1-1 Sample GRIZZLY run to generate default aluminum

Figure 16-1-2 Total pressure for aluminum calculated in example 1.

The pressure is plotted versus mass density for various temperatures.

,0 6

,0 ,4

Total internal energY

for ~lminum calculated in examP1e 1.

a

6

Figure 16-2-1 Sample GRIZZLY run to access EOS tables written in

example 1 and calculate the principal hugoniot.

par;icle velocity ( km/see )

Figure 16-2-2 Comparison of the calculated aluminum hugoniot (solid

line) of example 2 with experiment (Ref 20) (squares).

FIL L 130NE

.-gure 16-3-1 Sample GRIZZLY run to calculate the silver EOS of example 3.

,0 ,0 ,0 ,(

Figure

1 ,0

16Q I I I I I

140

$ 100 0

a) 80 5

-Cn

~

a 40 20

0

p ( g/cm3 )

Figure 16-3-12 Comparison of the calculated silver hugoniot (solid line)

of example 3 with experiment (Ref 18) (squares).Pressure

is plotted versus mass density.

101 100 Id lo:~

,0-3 ,0”6 ,0-5 IO-* !0-3 lo”~ 10-1 100 10! lo~ 103 lo<

RHO (MG/M3)

Total internal energy for BeO calculated in example 4.

6WJ-KJ

,Wlu$

A-o w.m 8- Z.2-P

c., !6.03 0-5 s0.03 C-X.16*W S-2 *.Q4 r, , ww H-5.9a.m ,- I.16.C5 J-2 ?2 D5 g-3 @@5 L-5.130.03

Figure

IW ,K, A-0,00.00

9.5

9.0 8.5 I

O.O 0.5 1.0 1.5 2.0 2.5 3.o

particle velocity ( Imhec )

Comparison of the calculatedBeO hugoniot (solid line)

of example 4 with experiment (Ref 18) (squares).

Figure 16-5-1 Sample run of GRIZZLY to calculate mixture of iron and

molybdenum using various schemes at a temperatureof 1 eV.

1:1 1:11]1313[l@+00

Figure 16-5-2 Printed output generated in example 5.

STfiRT T ~ El, ’,:l 1 Ij Ij Ij FF”

-

Figure 16-5-2.(continued)

Figure 16-5-2.(continued)

—— — — -——

— -Figure 16-6-l,(continued).

I-1ST 51JF ””

-1 ,=, L

1.Ij Ij Ij [1=- 1 Ij -1 1:11:1Ij [1=+ Ij [i

1 E’ -1 [1Ij 1:1[1=+1]Ij

“~” Et.Jr, , ”

EFJI, ””

STOP

GR I Z ,~T&=&A T I PIE 1 ~ 1 ::: 5ECDH~,~

i~I=.l_l= 1:1 :::z = ,.=:= 12:::5 I ”” D+t.l Et.fn R”y’= 1. E.4Z:

HLL DClt.4 E

Figure 16-6-1.(continued)

Id I , , , , I , , , , I

density ( g/cma )

Figure C-1 Pressure as a function of density at a temperatureof 1 eV

for a one to one mixture of iron and molybdenum using the various mixing schemes The iron table used was SESAME 2140 and molybdenum table was SESAME 2980 The solid line is additive volume mix, the dashed line is partial pressure mix, and the boxes are ideal mix.

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Ptintcd in the United SIatcs of Amerka

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