Computational Quantum Mechanics for Materials Engineers: The EMTO Method and Applications

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Origin of shear induced β to ω transition in Ti–Nb-based alloys (2015, methodology): “The elastic constants of the bcc structure (b phase) were calculated using the volume-conserving orthorhombic and monoclinic distortion method [19] for six distortions e = 0.”
Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex alloys (2019, methodology): “The above-mentioned works mainly focused on the bulk modulus B and elastic constants Cij extracted from T=0K total energies at different volumes or volume-conserving deformations [81,207,208].”
A Novel Low-Density, High-Hardness, High-entropy Alloy with Close-packed Single-phase Nanocrystalline Structures (2015, methodology): “approximation or EMTO-CPA.[14] This computational method has been widely used for solid solution systems, for example, stainless steels [15] and NiFeCrCoMn.”
Ab initio elastic tensor of cubic Ti 0.5 Al 0.5 N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence (2011, methodology): “where Voigt’s notation is used to describe the strain and elastic Cij tensor [29, 30].”