Abstract
Li2MnO3 has received great attention as potential cathode material due to its higher capacity, low cost and environmental friendliness. However, its application is obstructed by its poor rate performance and structural degradation during cycling. Cationic dopants have been used to reduce the collapse of the structure and they tend to improve performance of cathode materials. As such, it is highly desirable to identify new doped structures as a remedial technique to optimize the properties of Li2MnO3. In the current study, Cluster Expansion and Monte Carlo simulations were utilized to investigate the phase stability of Li2Mn1-xTMxO3 system (TM=Ni, Co, Cr and Ru). The binary ground state diagrams generated using Cluster Expansion yielded 73, 65, 90 and 83 new stable phases of Li2Mn1-xNixO3, Li2Mn1-xCoxO3, Li2Mn1-xCrxO3 and Li2Mn1-xRuxO3, respectively. All generated phases had in the negative heats of formation at T=0 K suggesting thermodynamic stability. Monte Carlo simulations were used to determine high temperature properties for entire range of TM concentrations (0≤x≤1) and phase diagrams were constructed. The findings predicted Li2Mn0.83Ni0.17O3, Li2Mn0.5Co0.5O3, Li2Mn0.5Cr0.5O3 and Li2Mn0.5Ru0.5O3 as the most stable phases of doped Li2MnO3 . These structures may be useful in future applications as electrode materials for lithium-ion batteries.
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