Checking the mechanical stability of input elastic constant
if we write single-crystalline elastic constant matrix in general as follows
  |
C11 |
C12 |
C13 |
C14 |
C15 |
C16 |
|
C22 |
C23 |
C24 |
C25 |
C26 |
|
|
C33 |
C34 |
C35 |
C36 |
|
|
|
C44 |
C45 |
C46 |
|
|
|
|
C55 |
C56 |
|
|
|
|
|
C66 |
|   |
|
where the lower part is empty as the matrix is symmetric C
αβ = C
βα, conditions of
mechanical stability require that this matrix is positive definite. This condition is
fulfilled in case of real symmetric matrices if and only is the so-called leading principal
minors of the matrix are positive. These are defined by the following relations (using
determinants |A| of a matrix A)
Det |
  |
C11 |
C12 |
C13 |
C21 |
C22 |
C23 |
C31 |
C32 |
C33 |
|   |
|
> |
0, |
Det |
  |
C11 |
C12 |
C13 |
C14 |
C21 |
C22 |
C23 |
C24 |
C31 |
C32 |
C33 |
C34 |
C41 |
C42 |
C43 |
C44 |
|   |
|
> |
0, |
Det |
  |
C11 |
C12 |
C13 |
C14 |
C15 |
C21 |
C22 |
C23 |
C24 |
C25 |
C31 |
C32 |
C33 |
C34 |
C35 |
C41 |
C42 |
C43 |
C44 |
C45 |
C51 |
C52 |
C53 |
C54 |
C55 |
|   |
|
> |
0, |
Det |
  |
C11 |
C12 |
C13 |
C14 |
C15 |
C16 |
C21 |
C22 |
C23 |
C24 |
C25 |
C26 |
C31 |
C32 |
C33 |
C34 |
C35 |
C36 |
C41 |
C42 |
C43 |
C44 |
C45 |
C46 |
C51 |
C52 |
C53 |
C54 |
C55 |
C56 |
C16 |
C26 |
C36 |
C46 |
C56 |
C66 |
|   |
|
> |
0, |
Specifically in case of crystals with a cubic symmetry, these conditions can be
equivalently written as
C11 + 2C12 > 0,
C44 > 0,
C11 - C12 > 0.