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- Material Science Assignment Solution Class Activity Crystal Structure 1
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You are on page 1of 7

2.1. You are evaluating a variety of new materials for use in the femoral stem of a hip joint

replacement.

a. Diagrams of the crystal structures of materials (a) and (b) are shown below. Identify each

crystal structure. For each structure calculate the coordination number, derive the relation

between r (radius of sphere) and a (length of cube side), and determine the APF of each.

(a)

(b)

Answer: (a) is a simple cubic unit, and (b) is a body centered cubic.

(a): Coordination number is 6 (number of nearest neighbor atoms).

r/a relation: a = 2r (determined by examining edge of cube)

Volume of atoms in unit cell

APF =

unit cell volume

1

4

The number of atoms in the unit cell is 1( 8x ), therefore the volume is r 3

8

3

3

3

Unit cell volume is a = 8r

4 3

r

3

= 0.52

Therefore: APF =

3

6

8r

r/a relation: Make a triangle that consists of an edge of the cube, a diagonal along the face of

the cube, and a diagonal through the cube. The dimension of the edge is a, the dimension of the

diagonal through the cube is 4r, and the diagonal through the face (x) needs to be calculated.

To do this, make another triangle on the face of the cube, with 2 sides being a, and the diagonal

being equal to what we are looking for (x). Using Pythagorean Theorem, this can be calculated:

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a

4r

a

a

x

Diagonal:

Side:

a

4*r

a2 + a2 = x2

x=a 2

Now use Pythagorean Theorem again on the initial triangle.

( )

a 2 + a 2 = (4r )

a 2 + 2a 2 = 16r 2

3a 2 = 16r 2

4r

a=

3

Volume of atoms in unit cell

APF =

unit cell volume

2

The number of atoms in the unit cell is 2, therefore the volume is: 2 r 3

3

3

(4r )

Unit cell volume is a 3 =

3

3

8 3

r

3

0.68

Therefore: APF = 3 3 =

8

64r

3 3

This work is protected by United States copyright laws and is provided solely for the use of instructors in teaching their courses

and assessing student learning. Dissemination or sale of any part of this work (including on the World Wide Web) will destroy the

integrity of the work and is not permitted. The work and materials from it should never be made available to students except by

instructors using the accompanying text in their classes. All recipients of this work are expected to abide by these restrictions and

to honor the intended pedagogical purposes and the needs of other instructors who rely on these materials.

b.

You are given a third material (c), which has not been characterized. What analytical

technique would you use to determine the crystal structure and unit cell size?

c. You determine that material (c) has a hexagonal close-packed structure, which is shown

below. Calculate the APF of this material. The c-to-a ratio is 1.633, where c is the height

and a is the length of each side. (Note: the center layer consists of the equivalent of three

total atoms within the unit cell, and the radius of the atom is r).

(c)

Answer:

Volume of atoms in unit cell

APF =

unit cell volume

4

The number of atoms in the unit cell is 6, therefore the volume is: 6 r 3

3

To calculate the unit cell volume, find the area of the hexagon, and multiply by the height (c).

3

3 3 2

The area of a hexagon is a 2 cot =

a

2

6

2

3 3 3

and since we know c=1.633a, the volume of the unit cell is 1.633

a

2

and a=2r

8 r 3

0.74

Therefore: APF =

1.633 12 3 r 3

d. Would you be likely to find interstitial defects in any of these three materials? Why?

Answer: It is unlikely to find interstitial defects in structures with large atom size and small

spacing between the atoms. The closer the packing, the fewer the defects. Therefore, if

interstitial defects were to occur, they would most likely be found in the simple cubic unit

structure, which has the lowest APF.

This work is protected by United States copyright laws and is provided solely for the use of instructors in teaching their courses

and assessing student learning. Dissemination or sale of any part of this work (including on the World Wide Web) will destroy the

integrity of the work and is not permitted. The work and materials from it should never be made available to students except by

instructors using the accompanying text in their classes. All recipients of this work are expected to abide by these restrictions and

to honor the intended pedagogical purposes and the needs of other instructors who rely on these materials.

2.2

You are examining a copolymer for its potential as a material for a vascular graft. You

are trying to determine whether you want a high or low degree of crystallinity in the material.

What type of structures for copolymers have a higher probability for crystallization?

Answer: Alternating and block copolymers have a higher affinity for crystallization. The

repeatability of the structure induces the formation of order. Random and graft copolymers have

a lower affinity for crystallization. The random structure may not allow for crystallization,

whereas the graft structure is inclined to hinder secondary interactions between the chains.

2.3

After a particular batch has been made, someone gives you the following fractional distribution

data and asks you to calculate M n , M w and PI for this polymer.

Wi

Mi (kg/mol)

0.10

25

0.10

30

0.30

40

0.40

70

0.10

100

Answer: Use the following equations to generate the numbers in the table below:

Ni = Wi / Mi

Wi

Mi

(kg/mol)

Ni

xi

x iM i

wi

wiMi

xi = Ni / Ni

wi = Wi / Wi

0.10

0.10

0.30

0.40

0.10

25

0.004

0.18564

4.64088

0.1

2.5

30

0.003

0.15470

4.64088

0.1

3

40

0.008

0.34807

13.92265

0.3

12

70

0.006

0.26519

18.56354

0.4

28

100

0.001

0.04641

4.64088

0.1

10

Mn = i xi Mi = 46.41 kg/mol

Mw = i wi Mi = 55.5 kg/mol

PI = Mw / Mn = 1.20

2.4 You are given four additional polymeric materials (A, B, C, D) to examine for potential as a

vascular graft material, and are told to use size-exclusion chromatography to determine the

approximate molecular weights of the unknown polymers. You obtain the following

information for the first three samples (A, B, C).

a. Assuming monodisperse samples, what is the molecular weight of each?

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and assessing student learning. Dissemination or sale of any part of this work (including on the World Wide Web) will destroy the

integrity of the work and is not permitted. The work and materials from it should never be made available to students except by

instructors using the accompanying text in their classes. All recipients of this work are expected to abide by these restrictions and

to honor the intended pedagogical purposes and the needs of other instructors who rely on these materials.

Standard 2: Molecular weight 40,000 g/mol

Standard 3: Molecular weight 35,000 g/mol

Standard 4: Molecular weight 20,000 g/mol

Standard 5: Molecular weight 10,000 g/mol

Unknown A: Peak amount polymer eluted at 7.4 min

Unknown B: Peak amount polymer eluted at 8.4 min

Unknown C: Peak amount polymer eluted at 9.6 min

Answer: See Figure 2.57 in the book.

14

12

10

2

3

8

6

4

2

0

-2

10

12

14

Std #1:

Std #2:

Std #3:

Std #4:

Std #5:

Molecular wt. 40,000 g/mol

Molecular wt. 35,000 g/mol

Molecular wt. 20,000 g/mol

Molecular wt. 10,000 g/mol

approx. elution time:

approx. elution time:

approx. elution time:

approx. elution time:

7.0 min.

7.7 min.

8.0 min.

9.0 min.

9.8 min.

This work is protected by United States copyright laws and is provided solely for the use of instructors in teaching their courses

and assessing student learning. Dissemination or sale of any part of this work (including on the World Wide Web) will destroy the

integrity of the work and is not permitted. The work and materials from it should never be made available to students except by

instructors using the accompanying text in their classes. All recipients of this work are expected to abide by these restrictions and

to honor the intended pedagogical purposes and the needs of other instructors who rely on these materials.

Molecular

Weight (g/mol)

Mol. Weight (g/mo

100000

y = -14447x + 150908

R2 = 0.9985

10000

0

10

12

Time (min)

Use the equation from the standard curve to estimate the molecular weight.

Unknown A: Peak amount polymer eluted at 7.4 min

Unknown B: Peak amount polymer eluted at 8.4 min

Unknown C: Peak amount polymer eluted at 9.6 min

MW ~ 44,000 g/mol

MW ~ 29,500 g/mol

MW ~ 12,200 g/mol

injection of a highly concentrated sample, which results in broadening of the peak on the

chromatogram. You injected a highly concentrated sample of unknown D into the

chromatography column. Which of the following curves would result? Pick X or Y and

describe why, based on molecular interactions of the sample with the column.

and assessing student learning. Dissemination or sale of any part of this work (including on the World Wide Web) will destroy the

integrity of the work and is not permitted. The work and materials from it should never be made available to students except by

instructors using the accompanying text in their classes. All recipients of this work are expected to abide by these restrictions and

to honor the intended pedagogical purposes and the needs of other instructors who rely on these materials.

given.

In reality, Y occurs. This is because, if you add a sample that is highly concentrated, there will

be more of both the larger and smaller molecular weight fractions of the sample. The smaller

MW fractions will find their way into the pores of the packing material. Therefore, the smaller

MW polymers that are in too high of a concentration in the pores act to trap each other in the

pores and prolong their transition. A larger number of molecules take longer to be eluted than

normal; the shoulder is found on the right of the peak.

However, the scenario depicted in X could be explained by the presence of aggregates which

would act as high molecular weight (large size) polymers and would be eluted earlier from the

column.

2.5

Calculate the Miller indices for the following planes and include the steps necessary to

arrive at your conclusion. (Note: x = a axis, y = b axis, z = c axis)

(a)

(b)

Answer:

plane A intercepts

reciprocals

multiplier

indices

(x)

a

1

1

x2

( 2

(y)

b

2

1/2

x2

1

(z)

c

0

x2

0 )

plane B intercepts

reciprocals

multiplier

indices

0

x2

( 0

2/3 1/2

3/2 2

x2 x2

3

4 )

and assessing student learning. Dissemination or sale of any part of this work (including on the World Wide Web) will destroy the

integrity of the work and is not permitted. The work and materials from it should never be made available to students except by

instructors using the accompanying text in their classes. All recipients of this work are expected to abide by these restrictions and

to honor the intended pedagogical purposes and the needs of other instructors who rely on these materials.

10

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