Materials Studio 5.

5
Basic Training - Visualizer

iii

, Materials Studio Online Help Tutorials . ,

. Accelrys Basic Training ,

Materials Studio ,
. , Online Help
, . , Materials Studio
, ,
. .
, Web http://accelrys.co.jp/. ,
, .
, , , .
: support-japan@accelrys.com
: 03-5532-3860
: 03-5532-3802

(: 10:0017:00, , )
, Web FAQ (http://accelrys.co.jp/customer-support/faq.html) ,
, . FAQ .

Username: faq
Password: accelryskk

Version 1.0
c 2010

. ,
, .

iv

1.1
1.2
1.3
1.4
2

. . . . . . . . . . . . . . . . . . . . . . .

2.3
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

17
19

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

19
20
22

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

24
24

4.2
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.3
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

28
30
34

5.1
5.2
5.3

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Color Maps . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

34
35
37

5.4
5.5

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

39
41

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

6.1
6.2

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

6.3
6.4

. . . . . . . . . . . . . . . . . . . . .

. . . . . . . . . . . . . . . . . . . . . . . . . . . .

44
45
45

. . . . . . . . . . . . . . . . . . . . . . . .

47
48

6.5
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
6.6
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

49
50
51

. . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

51
53

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
(Connolly) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

56
56
57

(Atom Volumes Field) . . . . . . . . . . . . . . . . . . . . . . . . .

60
64

7.1
7.2
8

2
8
13
13
14

4.1

, . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

Pt . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Pt . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

3.1
3.2
3.3
4

1
1
2

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

2.1
2.2
3

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Materials Studio . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Default Atom Style . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

8.1
8.2
8.3
8.4

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

vi
A

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

67

: , , Visualizer
.
: Materials Visualizer
:

Materials Studio , ,
. Materials Studio , .
, ,
, , , ,
. ,
.
. ,
. , ,
.
.

Materials Studio
,

1.1 Materials Studio



Materials Studio
,   Accelrys

 Materials Studio 5.5 .
Materials Studio , ,
. .
Create a new project , OK .
New Project .

Untitled (),
. OK .


Materials Studio , File  New Project... .
.

Note. , OK
. , ,
.
.

Online Help , , Help .





Help  Help Topics  Materials Studio interface  Toolbars  Sketch toolbar .
,

1.

View  Explorers Job, Project, Properties .
2.


View  Toolbars .

3.
Window .

4.
Window Close All .

1.2 Default Atom Style

, Line . , ,
, .


Modify  Default Atom Style , Display style , Ball and stick
.
, , ,
.

1.3

, .

3

File  New , 3D Atomistic Document OK .
3D Atomistic Document . 3D Atomistic Document
.

Project Explorer 3D Atomistic Document , Rename

, tut .
(.xsd) , tut.xsd .

Undo

, . ,

1.
2.
3. Adjust Hydrogen ,
4. Clean ,

, . tut.xsd 7

1 . Esc . .

1:

(, ) .
.

Adjust Hydrogen

, Clean

, 3D .
.

1 , , ,
.

2:

1.
3D Viewer Rotation Mode

y , x
. , 3D Viewer , z .

2. ,
3D Viewer Zoom Mode

, .

3D Viewer Translation Mode

3. , ,
3D Viewer Reset View

, 3D Viewer Recenter

, 3D Viewer Fit to View

4.

.xsd , Display Style . Display

Style , Atom , Ball and Stick .

3: Display Style dialog

() , .
. , .

Ball radius , .

1. : Ctrl or Shift +
2. :
3. :
: ,
: q , ,

6
, Atom Selection . , ,
. Atom Selection ,

Edit  Atom Selection .

4: Atom Selection dialog

, ,
. , .
. Modify element

Modify  Modify element Oxygen .

() . , Properties Explore Element Symbol

.
. Adjust Hydrogen

, , .
, , .

, .

, Clean

5:

, . .

Adjust Hydrogen, Clean , .

.

1.
Measure/Change
.

, .

2.
, .

, Properties Explore .

3.
Measure/Change , Torsion . 4
(, , , ) , (CO) .

4.
. ,
.

8
() .
, .
, OH . OH
.

5.
, Properties Explorer Filter Torsion , Angle
. OK .

6.
, Delete .

1.4

, , .
, 3D Atomistic Document .



File  New  3D Atomistic Document , New

3D Atomistic Document . , ,
.

, .

3D Atomistic Document

6 .

CC 2 . 1 2 .
Clean .

tut2.xsd .

1 2 3 1 .

9
, .

6 Member , Alt ,

.
, . , .

tut2.xsd , Copy , Cntl , c .


, Edit  Copy .
3D Atomistic Document , , Paste . Cntl

, v , Edit  Paste .
.


3D Atomistic Document naph , File  Save ,
.
, , .
.

6:

, .
, .
, Delete .
, Modify Element .
3 .

10

6 4 , . , Clean .
, Fragment Browser .
.

3D Atomistic Document , Adjust Hydrogen .

, Define fragment ,

, Define .

Fragment Library User . Fragment Name Pyrrole , Add

.
, .


Window  Close All .

, .
3D Atomistic Document ,


Browser  User  Pyrrole , .

, Fragment

Alt , Delete .
4 .
, Copy , Paste . 3 .
.

11

7:

4 , . , .
, , , Select

Fragment .
.
, .

Shift Alt , . ,
Shift , .
.

8:

, .
, .
, . Clean .
, .

12

9:

13

: .
: Materials Visualizer
:

Materials Studio ,
. , Materials Studio
.
,
.
.

Pt ()
Pt () ,
, , 2D-3D

Note. Materials Studio , .

2.1 Pt
Pt , Materials Studio ,
. , Pt , Find Symmetry ,
.
.

Pt

File  Import , Import , Example

 Pt.xsd , .


 Documents


 3D Model

Example C:\Program Files\Accelrys\Materials Studio 5.5\share .

, , .

14
() .



Build  Symmetry  Find Symmetry Find Symmetry , Find
, Find Symmetry .

Symmetry Group .
, , Properties Explorer Filter Lattice 3D , Properties

Explorer .

10: Find Symmetry dialog

2.2 Pt
3D Atomistic Document .



File  New  3D Atomistic Document , OK . ,
.



Build  Crystal  Build Crystal Build Crystal , Space Group
, Enter Group 225 FM-3M . Lattice Parameter ,

Length a: 3.9239 Build .


Build  Add Atoms , Add Atoms . Atoms ,
Element:

, Pt OK . Options

, Test for bond as atoms are created . Coordinate system: Fractional

. Add .

15

11: Add Atoms dialog

Pt , .

12: Pt bulk structure



Build  Surface  Cleave Surface , Cleave Surface . Surface
Box , Cleave plane (h k l): 1 1 1 Tab . Top Thickness Fractional
1.0 3.0 , Cleave .

16

13: Cleave Surface dialog

14: Pt (1 1 1) structure (2D)

Super Cell


Build  Symmetry  Super Cell , Supercell . Supercell
range: U V 3 .

3D


Build  Crystal  Build Vacuum slab... , Build Vacuum Slab Crystal
, Build .
. Vacuum thickness 20A

17

15: Pt (1 1 1) structure (3D)

, Display Style Lattice

Style: Original .

2.3

, .

. .
3D Atomistic Document , Hydrogen ,
. Esc , .

, Copy .
, Paste .
. Fragment ,
. Fragment .

Fragment , Fragment , Select

Fragment .

18

: Shift Alt
.
: Shift .
, ,
.

16: H2 on Pt (1 1 1) structure

19

: 2 , , 3
.
: Materials Visualizer, Amorphous Cell
:

, . ,
2 . Materials Studio
, .

Builder Layers . Builder

Layers , --.
.

Note. Amorphous Cell .

3.1

//. , .
Import

, Fe.xsd .

Ball and Stick .

, Display Style , Ball and Stick .

Supercell .


Build  Symmetry  Supercell , Supercell . A, B, C
7, 3, 2 , Create Supercell .

Supercell .

20

17: Fe 7x3x2 supercell

, .
, Lattice Parameters . Lattice Parameters , a

b .

3.2

Amorphous Cell , .


, Build  Build Polymers  Homopolymer .
4 .
, Chain length . Tacticity .

18: Homopolymer dialog

Chain length: 4 , Build .

21

19:

, .
, Amorphous Cell
, Calculation ,


Module  Amorphous Cell  Calculation .

Amorphous Cell Calculation .

20: Amorphous Cell Calculation dialog

Task Confined layer . Composition Molecule 1 polyethylene.xsd

, Loading 5 .
, .

22

Density 1 0.7 .
, .

More... , Amorphous Cell Confined Layer . Lattice type Orthorhombic , a b Fe Supercell .

.

Run .
Project Explorer Polyethylene AC Constr .
polyethylene.xtd .

21:

polyethylene.xtd , .
.

3.3

, , 2 .


Build  Build Layers , Build Layers .
Build Layers .

23

22: Build Layers dialog

Define Layers , Layer1 Fe.xsd, Layer2 polyethylene.xtd, Layer3 Fe.xsd

.

Layer Details , . Options , Configure

for confined shear use .

Build .
Layer.xsd .

23:

24

: , , Polymer Builder
.
: Materials Visualizer
:

.
, , tacticity()
, , , .
, Materials Studio .
.

4.1

, ,
. ,
.

3D Atomistic Document .
New

, 3D Atomistic Document .

p- (p-phenylene vinylene) , PPV

.

24: p-
25: p-

25
, .
Sketch Ring

. Alt , 3D Atomistic Document

.
3D Atomistic Document . ,
. .
Sketch Atom

. .

, .
. , 2
. Esc .
2 .
Sketch Atom

. 2 ,

1 .
2 . .
, .
Adjust Hydrogen

Clean

26: p-

3D Viewer Selection Mode .

Repeat Unit .



Build  Build Polymers  Repeat Unit .
Repeat Unit .

26

27: Repeat Unit dialog

Tail
Head

28:

Head 3D Atomistic Document . Repeat Unit

Head Atom .
, .
Tail 3D Atomistic Document . Repeat Unit
Tail Atom . Repeat Unit .
, .

29: p-

, ,
.

Project Explorer 3D Atomistic Document .

Rename . p-phenylene vinylene .

27

, . Homopolymer
.



Build  Build Polymers  Homopolymer .
Homopolymer .

30: Homopolymer dialog

Polymerize , .
Current project .
Library: Current project .
, Repeat unit .
, .

Repeat unit: p-phenylene vinylene .

20 . 10 .
Chain length , 10 20 .
.

Build .
3D Atomistic Document .

31: p-

, .

28

File  Save Project .
.


Window  Close All .

4.2

, Materials Studio 3D

Atomistic Document . , Block Copolymer .



Build  Build Polymers  Block Copolymer .
Block Copolymer .

32: Block Copolymer dialog

Block Copolymer 3 . Polymerize

, Advanced , Branches
.
Advanced Branches . Polymerize
.

Block Copolymer , .

, , . 5
, 10 , 5
.

Polymerize .
Add Block Definition .

29

33: Add Block Definition dialog

, Block Copolymer Add Block Definition

.
Library .
, oxides .

Library: oxides .
Repeat unit .

Repeat unit . , oxyethylene

Add . Add Block Definiation Repeat unit
, oxypropylene . Add .

2 Polymerizer Repeat unit . ,

5 .

Repeat unit oxyethylene . Add , Close .

Close Add Block Definition .
. Block Copolymer .

34: Block Copolymer dialog

30
.

Build .

35:

3D Atomistic Document . , 2
.
1 . Select Repeat Unit
.
1 .
.
.


Window  Close All .

4.3

Random Copolymer Build Build Polymers . Block

Copolymer .


Build  Build Polymers  Random Copolymrer .
Random Copolymer .

31

36: Random Copolymer dialog

, .

Random Copolymer .
Add Repeat Unit .

37: Add Repeat dialog

Library . , dienes
. Repeat unit . c-butadiene
. Add .
acrylates .

Library acrylates . Repeat unit acrylonitrile . Add

. Close , Add Repeat Unit . Random Copolymer
Chain length , 10 20 .

32

38: Random Copolymer dialog, Probabilities tab

Probabilities Reactivity Ratios 2 .

Probabilities (): .
Reactivity Ratios (): .
.

Random Copolymer Probabilities .

20:80 . .
1 () 2 () , 2
.

Random Copolymer Probabilities . 1,1 matrix cell .

Edit Probabilities Matrix .
Probability matrix cell value , 0.5 0.8 .
1 , 0.8 . 1
, , 1 2
0.2 .

1,2 matrix cell . Edit Probabilities Matrix 0.5 0.2

.
2 .

33

39: Random Copolymer dialog, Probabilities tab

20:80 .
.

Build .

40:

,
. 20:80 , Polymerize Force concentrations
.

Force concentrations . Build .

, ,
. .
.

34

: Materials Visuallizer , .
: Materials Visualizer
:

Materials Visualizer , ,
. Materials Studio , , .
.
.

.
, DMol3 .
.

Color Maps

Tip. , . Project
Explorer , Project Explorer
.

5.1

.
Import

, Examples/Documents/3D Model/benzene.xsd .

Volume Visualization .

35


View  Toolbars  Volume Visualization . Create Isosurfaces

.
, .

DMol3 total electron density , OK .

.

41:

5.2

Display Style .
3D Atomistic Document , Display Style . Isosurface
.

Isosurface .

42: Display Style dialog, Isosurface tab

36
.

Display Style , Dots . Dot size 3 .

, .
, solid .

Display Style , Solid .

, . , ball
and stick . .

Atom , Ball and Stick . Isosurface , transparency 2

.
.
. Transparency .
, .
. ,
, .

Display Style Isosurface , Isovalue ()

.
, . .

Note. , .
. Color
.

Custom color selector . OK .

.

Note. ,
. , .
. , ,
.

Mapped Field DMol3 electrostatic potential . Display Style

.

37

43:

. Display Style
, Banded . ,
, .

5.3 Color Maps

Color Maps .
3D Atomistic Document , Color Maps .

44: Color Maps dialog

Color Maps .
From To .
Spectrum Blue-White-Red .
, From ,
. , To ,
. , (Color Chooser)
.

Color Maps Color Chooser ()

.

38

.
.
Color Chooser .

Color Chooser 3 .
.

45: Color Maps dialog

Tip. ,
.

3 , 3
.
. 0.12496
. .

Color Chooser .
2 , 2 .
.
. .

Bands 128 .
.
, From To , .
, . From

To .
From .

39

, , , .
, .
, .
, .

3D Atomistic Document , Display Style . Isosurface

, Isovalue .
.

Color Maps , From .

,
.

From Mapped Minimum . To , Mapped Maximum

.
.
, . ,
, .

5.4

, .
.
. ,
.

Create Slices

Best Fit .

, .

DMol3 electrostatic potential , OK .

40

46:

.
. , Color Maps .
.
, , .

3D Atomistic Document , Color Maps . From Mapped Minimum ,

To Mapped Mean .
, ,
.
.

Volumetric Selection

. DMol3 electron density DMol3 elecgtrostatic potential

DMol3 electron density , DMol3 electrostatic potential

. .

Isosurface1 .
, .
Color Maps .

Color Maps , Color Chooser 2 .

, . Display Style
.

3D Atomistic Document , Display Style . Show Frame

.
.

41

3D Viewer Reset View

. Create Slices

, Parallel to 1st and 3rd axis . DMol3 electrostatic potential , OK

.

47:

2 X-Z . 1 .
Note. , .
, .

C-C . Create Slices . DMol3 electrostatic potential , OK

.
. .

Tip. .

5.5

, .


View  Display Options , Fast render on move .
. Shift Alt ,
.
, .

Shift , .
.

Tip. 3 , Shift
, Shift , .

42

Note. , Properties Explorer

.

Volumetric Selection .
Volumetric Selection . DMol3 electrostatic potential
.

Volumetric Selection .

48: Volumetric Selection dialog

Delete .
.

Volumetric Selection , Slice2 . Delete .

2 .
Volumetric Selection , DMol3 total electron density , Isosurface1
.
.

49:

43
.

44

: Materials Visualizer Movement Move To mode

.
: Materials Visualizer
:

, .
, ,
.

Materials Visualizer , , , Movement

. , ()
, . , best fit line/plane,
, .

, ,
, . ,
.
.

Tip. , . Project
Explorer , Project Explorer
.

45

6.1

Materials Studo , .
Materials Studo , Materials Studio


, Windows ,  Accelrys

 Materials Studio 5.5 .

Materials Studio , ,
.
Create a new project OK .
. Zeolite
.
Zeolite , OK .

6.2

, .


File  Import... , Import
. Import


Document , Structures  zeolites  MOR.msi , Import .
. , ,
P1 .



Build  Symmetry  Make P1 .
, .
. ,
. , Ball and Stick ,
.

46

50: Centroid

, .

Shift q . , ,
.
.

Create Centroid

, Centroid

. 3D Atomistic document , .
, .

51: Centroid

Tip. Properties Explorer , . ,

, IsWeighted
. .

47

6.3

H
C
Cl

H
H

52: Structure of chloromethane

New

, 3D Atomistic

Document . Project Explorer 3D Atomistic.xsd ,

Rename chloromethane.xsd .
Sketch Sketch
Sketch

, .

, 3D Viewer , 1 .

Adjust Hydrogen

, Clean

.
.

chloromethane.xsd , Ctrl c . Project Explorer

MOR.xsd , Ctrl v .
.

53:



Edit  Copy and Edit  Paste , .

48

, -.

Shift , . Create Centroid

, Best Fit Line .
Best Fit Line .
.
Home 3D Viewer Reset View

. Best

Fit Line , Align Onto View

Align In/Out .

54:

Best Fit Line .

Best Fit Line . Best Fit Line , Delete

.

6.4

, Move To .
.

Note. . ,
.

Move To

, . , ,
.

49

55:

, .

Tip. . , Alt
, Move To , .

3D Viewer Selection Mode

. MOR.xsd ,
Display Style . Lattice , Style In-Cell .
, .
.

Centroid , Delete .

6.5

, .
, ,
.
. Create Centroid

Centroid .
.



Properties Explorer , View  Explorers  Property Explorer
.

Properties Explorer .
, .

50

Property Explorer Filter Centroid . Properties Explorer , CentroidXYZ

. Z 0.00 . OK .
3D Viewer , x, y z , ,
, .
Z=0 .

6.6

Materials Visualizer ,
.

3D Viewer Reset View

, .

, .
, Movement

Movement .
.

Movement Translation Distance . Move Right

, Move Left

.
, 0.5 A
Note. , 3D Atomistic document ,
x, y z .
, ,
0.5 A
.
.

51

: ,
.
: Materials Visualizer
:

Polymorph Prediction ,
, .

Materials Visualizer 3D Atomistic Collection ,

. ,
, .
.

Tip. , . Project
Explorer , Project Explorer
.

7.1

. QSAR ,
.
New

, Study Table

Document , . Insert From



Insert Into Active Document , Examples  QSAR  Structures
File
, Corrosion.xsd .
Corossion .

52

56:

3D Atomistic Collection document (.xod )

.
A 1 7 .
, Extract To Collection .
, Extracted From Study Table.xod
.

57: xod

Note. 3D Atomistic ,
. , 3D Atomistic Collection
, Project Explorer , ,
Insert Into .
3D Atomistic Trajectory ,
, , .
, 3D Atomistic (
) . , ,
. .xsd .xod
, .xod , ,
. 3D Atomistic .

53
Physical Systems ,
.
, Physical Systems .

Physical Systems .

58: Physical Systems

,
.

Physical Systems , Corrosion-1 , Corrosion-7 .

Physical Systems ,
.

Tip. Shift Ctrl ,

.
Physical Systems , .
Corrosion-7 , Physical Systems Corrosion-3
.

Corrosion -3 , .
.
Physical Systems Corrosion-1 , Delete .
, Physical Systems
.

7.2

Materials Visualizer , .
, Superpose Structures

54
. , .

Physical Systems , Corrosion-2 . Create Centroid

, Principal Axes .

, .

59: Corrosion-2 with principal axes

Create Centroid averaged geometry objects

.

Corrosion-3 Corrosion-7 . Close , Physical

Systems .
,
.

Extracted From Study Table.xod , .

Alt .
Materials Visualizer , , .
x, y z , .
.
3D Viewer Reset View

, Align Onto View

.
x, y z , .
, ,

3D Atomistic .
Extracted From Study Table.xod , Return To Study Table
.

55
, . Models ,
.
, ,
, Extract To Atomistic Documents .
3D Atomistic , Project Explorer
.

Physical Systems , Extract To

Atomistic Documents , .xsd .
.

56

: .
: Materials Visualizer
:

Materials Visualizer 3 , Sorption, ,

3 . ,
. , ()
, , .
1 , .
, ()
. , ,
, .
(Field segregation), Materials Visualizer
, ,
Sorption .
, (Connolly surface) . (Atom

Volumes Field: ) , .
.

Connolly
(Atom Volumes Field)
(Segregates)

Tip. , . Project
Explorer , Project Explorer
.

8.1

Materials Studio , Segreate .

57

, Materials Studio , Materials Studio

,



  Accelrys  Materials Studio 5.5 .

Materials Studio , ,
. .
Create a new project , OK .
New Project .
Untitled (),
. OK . Materials Studio ,

File  New Project... . .

Note. , Setting Organizer

. Creating

a project .

8.2

(Connolly)

, . Connolly .
, .
Import
, Import Document . Examples



 Documents  3D Model  TON.msi .

Atom Volumes & Surfaces Connolly .


Tools  Atom Volumes & Surfaces .
Atoms Volumes & Surfaces . Connolly
. Solvent , Connolly .
Create .
3D Atomistic , Analysis .

58

60: Atom Volumes & Surfaces dialog, Analysis tab

61:

,
. , Connolly .

Atom Volumes Field .

Atom Volumes Field .

59

62: Atom Volumes & Surfaces dialog, Analysis tab

63:

, . .

Atom Volumes Field .

Connolly ,
.

60

Connolly radius .
Connolly , ,
, . , ,
.
Connolly radius 0.90 . Atom Volumes & Surfaces .

64:

8.3

(Atom Volumes Field)

, 1 , .
.
1 . (. )

(segregation), .
. Volume Visualization
.

65: Volume Visualization Toolbar

61

3D Viewer , .


View  Toolbars  Volume Visualization . Create Segregates
.
.
, .

66:

Properties Explorer , 1 .
Properties Explorer Filter Segregate . , FieldVolume
SegregateXYZ .

3D Atomistic , .
Volume Visualization Volumetric Selection ,
.
Volume Visualization Volumetric Selection

Volumetric Selection , . Connolly

.
Connolly Surfaces .
Segregator @0 Segregator . @0

0 . +, .

62
+, Segregator @0 .
. Volumetric Selection
.
. ,
.

14 .

67: Volumetric Selection dialog

Properties Explorer Display Style , .

3D Viewer , Display Stule , Display Style
. Segregagte .
Display Style Coloring
. Constraints , .
, .
Isovalue . 0 .
, .

Tip. , ,
. , .
, , .

63

Values Low .

68:

Low High . ,
. All , .

Values High .
Connectivities . ,
. ,
.

Connectivities Isolated .
12 .

Connectivities Accessible .
2 .

Tip. , Sorption
.

Connectivities All .

Note. Properties Explorer Matrials API .

, MaterialsScript , .

64

, ,
.

Volumetric Selection , Shift . Create Isosurfaces

, .

8.4

Create Segregates , .
Create Segregates , Analyze Segregated Field .
Segregate Analysis . .
Analyze .
.
, 140 , 2 2 .

69:

Tip. MaterialsScript , ,
.

TON.xsd . Segregate Analysis Segregate major axis , Analyze

.
, .

65

TON.xsd , Segregate Analysis Segregate radius (best-fit sphere)

, Analyze .
, .

TON.xsd , Segregate Analysis , Segregate separation , Analyze

.
.

70:

71:

66

72:

Tip. ,
.
.

67

Materials Studio 3D Viewer 3D Viewer , Seletion, Rotation, Zoom,

Translation . ,
. Chart Viewer .
.
, .
,
.

Tip. , , .

Default view transform:

X/Y
Z
X/45
o
Y/45

Home
/ Alt +

R +
Viewer / X/Y +
Viewer / Z +
Up/Down
Left/Right

Default selection:
1

/ Ctrl + D
Ctrl +
Shift +
Q +
Q + Ctrl +
Q + Shift +

Ctrl +
Shift +

Ctrl + A
Alt +

68
Default structure editing:
Selection mode:
/ /

X-Y
X/Y/Z
X/Y
Z

Ctrl + X / Ctrl + C / Ctrl + V

Delete
Shift + / Shift + Alt +
Shift + X/Y/Z + / Shift + Alt + + X/Y/Z
Shift + Viewer / Shift + X/Y +
Shift + Viewer / Shift + Z +

Rotation mode:
X/Y
Z

Viewer
Viewer

Zoom mode:

Translate mode:

Sketch atom:

Esc /

Alt +
Alt +

Sketch ring:

Alt +

Alt +

Alt +

(3-8)

Sketch fragment:

Alt +
Fragment Viewer

Measure/change:

Alt +
Esc /