Main Article Content
Abstract
The quasi-harmonic approximation (QHA) method is an elegant technique and takes reasonably less computational time. For more than three decades QHA is being used successfully to compute properties such as thermal expansion, bulk modulus, specific heat, enthalpy of mixing and many other thermodynamic related properties. It is also used to estimate transport properties and phase transitions and also to explain negative thermal expansions. The mechanical properties of solids which are used to measure strength, hardness, and stability can be studied with QHA. QHA requires multiple phonon calculations which makes it inefficient to compute properties for large numbers of materials particularly in high-throughput material design. In order to make it more efficient in terms of computational time, some accelerated techniques have been developed. Along with the strengths, this review also addresses limitations of QHA.