First principles calculations on the novel high pressure phase of HfC

2021 ◽  
pp. 2150279
Author(s):  
Hong-Jie Bai ◽  
Long-Qing Chen ◽  
Hao Deng ◽  
Xian-Bo Liu ◽  
Xiao-Rong Qin ◽  
...  
Keyword(s):  
High Pressure ◽  
First Principles ◽  
Mechanical Stability ◽  
Pso Algorithm ◽  
Equilibrium Structure ◽  
The Novel ◽  
First Principles Calculations ◽  
Shear Wave Velocities ◽  
Tetragonal Crystal ◽  
Pressure Phase

A new high-pressure structure of hafnium monocarbide (HfC) has been predicted by particle swarm optimization (PSO) algorithm based on first principles calculations. The newly found phase AuCu (L1[Formula: see text] belongs to the tetragonal P4/mmm space group. The transition pressure of NaCl (B1)[Formula: see text]L10 is predicted to be 387.6 GPa, which is much lower than that of B1[Formula: see text]CsCl (B2). L10 phase is found to transform to B2 structure at [Formula: see text]896.7 GPa. The structural stability criterion for tetragonal crystal was successfully deduced, which confirms the mechanical stability of L10 phase according to the calculated elastic constants. Thus, the equilibrium structure of HfC under high pressure was predicted to be L10 phase instead of B2. Furthermore, the bulk modulus, shear modulus, Young’s modulus and the compressional and shear wave velocities of HfC in B1 and L10 phases are found to increase monotonically as the pressure increases.

scholarly journals High-pressure phase transitions in rubidium and caesium hydroxides

2016 ◽  
Vol 18 (24) ◽  
pp. 16527-16534 ◽  
Author(s):  
Andreas Hermann
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Phase Evolution ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase

First-principles calculations on the phase evolution of RbOH and CsOH under compression suggest new high-pressure phases in both compounds.

scholarly journals Pressure-driven electronic phase transition in the high-pressure phase of nitrogen-rich 1H-tetrazoles

RSC Advances ◽  
2021 ◽  
Vol 11 (35) ◽  
pp. 21507-21513
Author(s):  
Ying Liu ◽  
Huifang Du ◽  
Leiming Fang ◽  
Fei Sun ◽  
Haipeng Su ◽  
...  
Keyword(s):  
Phase Transition ◽  
Hydrogen Bond ◽  
High Pressure ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Electronic Phase ◽  
Pressure Phase ◽  
Pressure Driven

Combined high pressure in situ spectra with first-principles calculations, a possible hydrogen-bond assisted phase transition was proposed in tetrazole.

High-pressure phase transitions in NaBH4 from first-principles calculations

2011 ◽  
Vol 248 (5) ◽  
pp. 1139-1142 ◽  
Author(s):  
Chunye Zhu ◽  
Yanhui Liu ◽  
Fubo Tian ◽  
Tian Cui
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
High Pressure Phase ◽  
First Principles Calculations ◽  
Pressure Phase
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