Abstract
Three tungsten monoboride phases, including the I41/amd-WB and Cmcm-WB phases and the recently predicted stable low-temperature $$P\overline 4 {2_1}m$$-WB phase, have been studied in detail. The crystal structure of stable and metastable tungsten monoborides has been revealed using the USPEX evolutionary algorithm to predict crystal structures with up to 36 atoms in the considered unit cell. Possible phase transitions between predicted WB phases have been thoroughly studied by calculating the pressure—temperature phase diagram indicating the thermodynamic stability ranges. Paths for structural phase transitions have been analyzed using the variable-cell nudged-elastic-band (VCNEB) method. This method allows studying structural changes during phase transitions between monoborides.
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