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First-principles based atomistic modeling of phase stability in PMN-xPT.
1Instituto de Física Rosario, Universidad Nacional de Rosario-CONICET, Rosario, Argentina. sepli@ifir-conicet.gov.ar
Summary
We simulated relaxor-ferroelectric (1-x)PbMg(1/3)Nb(2/3)O(3)-xPbTiO(3) (PMN-xPT) using molecular dynamics. The study reveals the phase diagram and ground state sequence with increasing Ti content, crucial for applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Materials Science
Background:
- Relaxor-ferroelectric materials like (1-x)PbMg(1/3)Nb(2/3)O(3)-xPbTiO(3) (PMN-xPT) exhibit complex phase behaviors.
- Understanding their phase transitions is critical for advanced applications.
Purpose of the Study:
- To investigate the phase diagram and ground state sequence of PMN-xPT.
- To elucidate the role of concentration and temperature on material symmetry and polarization.
- To provide insights into the behavior of relaxor-ferroelectrics using computational methods.
Main Methods:
- Molecular dynamics simulations were employed.
- A shell model potential, fitted to first-principles results, was utilized.
- The random site model was used to describe site occupancies.
Main Results:
- PMN exhibits cubic symmetry and acts as a polar glass.
- Increasing Ti content leads to a sequence of ground states: R-M(B)-O-M(C)-T.
- The study determined the slopes of morphotropic phase boundaries, essential for high-temperature applications.
Conclusions:
- The phase diagram of PMN-xPT can be understood within the framework of the random site model.
- The simulations accurately describe the behavior of PMN-xPT across various concentrations and temperatures.
- The findings are crucial for designing and optimizing ferroelectric materials for technological use.
