First-principles prediction of phase stability and crystal structures in Li-Zn and Na-Zn mixed-metal borohydrides

Engineering & Materials Science

• Ground state 98%
• Phase stability 94%
• Crystal structure 84%
• Density functional theory 84%
• Electrostatics 50%
• Metals 42%
• Sodium Borohydride 29%
• Order disorder transitions 16%
• Stoichiometry 12%
• Phase transitions 9%
• Decomposition 6%

Physics & Astronomy

• borohydrides 100%
• crystal structure 51%
• ground state 38%
• density functional theory 37%
• predictions 35%
• metals 33%
• prototypes 32%
• electrostatics 31%
• energy 19%
• retraining 8%
• stoichiometry 7%
• disorders 6%
• decomposition 6%

Chemical Compounds

• Phase Stability 79%
• Borohydride 74%
• Ground State 52%
• Crystal Structure 32%
• Density Functional Theory 29%
• Energy 17%
• Order Disorder Transition 11%
• Reaction Stoichiometry 7%
• Force 6%
• Decomposition 6%