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Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo ∗ , AgNa, AgNb ∗ , AgPd, AgRh ∗ , AgRu ∗ , AgTc ∗ , AgTi, AgY, AgZr, AlSc, AuCd, AuMo ∗ , AuNb, AuPd, AuPt ∗ , AuRh ...
Prediction and characterization of crystal structures of alloys are a key problem in materials research. Using high-throughput ab initio calculations we explore the low-temperature phase diagrams for the following systems: Bi–In, Bi–Mg, Bi–Sb, In–Mg, In–Sb, and Mg–Sb. For the experimentally observed phases in these systems we provide information about their stability at low temperatures.
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