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- W2262509668 abstract "A comparative study on the structure stability and elastic properties for various types of tungsten tetraboride ( WB 4 ) has been carried out with the generalized gradient approximation (GGA) and local density approximation (LDA) in the framework of density functional theory (DFT). Five types of WB 4 are considered i.e., orthorhombic Immm, Pnnm, Pmmn, monoclinic C2/m and hexagonal P6 3 /mmc structure. Our calculations indicate that the P6 3 /mmc-4u structure of WB 4 is unstable at both ambient and pressure conditions, but the other four types of WB 4 are stable, in agreement with recent theoretical results. By eliminating mechanical calculations, we find that the four types (C2/m, Immm, Pnnm and Pmmn) of WB 4 are potential candidates to be ultra-incompressible and hard materials. Moreover, the WB 4 in C2/m type is the most ultra-incompressible among the considered structures due to its superior mechanical properties, and the P6 3 /mmc-2u structure of WB 4 is not considered to be hard material because of its low hardness. In addition, the calculated B/G ratio exhibits the positive pressure dependence, and four types show brittle nature within 100 GPa." @default.
- W2262509668 created "2016-06-24" @default.
- W2262509668 creator A5038765482 @default.
- W2262509668 creator A5044422777 @default.
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- W2262509668 date "2015-06-23" @default.
- W2262509668 modified "2023-10-17" @default.
- W2262509668 title "Structural stability and elastic properties of <font>WB</font><sub>4</sub> under high pressure" @default.
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- W2262509668 doi "https://doi.org/10.1142/s0217979215501039" @default.
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