SC-EMA

Self-Consistent Calculations - Elasticity of Multi-phase Aggregates


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 Cαβ = Cβα, 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
 
= C11 > 0,

Det
 
C11 C12
C21 C22
 
> 0,

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.