diff --git a/README.md b/README.md index 3dfb1b8..6c13259 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,19 @@ -# elastic-stability-conditions -Necessary and sufficient elastic stability conditions in various crystal systems +# escpy: Necessary and sufficient elastic stability conditions in various crystal systems + +A crystalline structure is stable, in the absence of external load and in the harmonic approximation, if and only if + +1. all its phonon modes have positive frequencies for all wave vectors (dynamical stability); +2. the elastic energy is always positive. This condition is called the *elastic stability criterion*. As first noted by Born (See Ref. 2), it is mathematically equivalent to the following necessary and **sufficient stability conditions**: + 1. The matrix $\mathrm{ C }$ is definite positive; + 2. all eigenvalues of $\mathrm{ C }$ are positive; + 3. all the leading principal minors of $\mathrm{ C }$ (determinants of its upper-left $k \times k$ submatrix, where $1 \le k \le 6$) are positive, a property known as *Sylvester’s criterion*; + 4. an arbitrary set of minors of $\mathrm{ C }$ are all positive. It can be useful to choose, for example, the trailing minors, or any other set. + +These are 4 possible formulations of the generic Born elastic stability conditions for an **unstressed** crystal. They are valid regardless of the symmetry of the crystal studied, and are not linear. + +Please check Ref. 1 for more information. + +## References + +1. Mouhat, F. & Coudert, F.-X. Necessary and sufficient elastic stability conditions in various crystal systems. *Physical Review B* **90,** 224104 (2014). +2. Born, M. On the stability of crystal lattices. I. *Mathematical Proceedings of the Cambridge Philosophical Society* **36,** 160–172 (1940). \ No newline at end of file