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Density-functional theory for fluid-solid and solid-solid phase transitions.

Atul S Bharadwaj1, Yashwant Singh1

  • 1Department of Physics, Banaras Hindu University, Varanasi 221 005, India.

Physical Review. E
|April 19, 2017
PubMed
Summary
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This study presents a new theory for solid-solid phase transitions using density functional theory. It reveals that the softness of inter-particle potentials dictates whether systems form face-centered cubic or body-centered-cubic structures.

Area of Science:

  • Statistical Mechanics
  • Condensed Matter Physics
  • Materials Science

Background:

  • Understanding solid-solid phase transitions is crucial for materials science.
  • Predicting crystal structures based on inter-particle interactions remains a challenge.

Purpose of the Study:

  • To develop a theoretical framework for describing solid-solid phase transitions.
  • To calculate the phase diagram for systems with soft sphere potentials.

Main Methods:

  • Utilizing the density functional formalism of classical statistical mechanics.
  • Deriving an exact expression for the difference in grand thermodynamic potentials.
  • Analyzing the role of direct pair correlation functions.

Main Results:

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  • A theoretical model for solid-solid phase transitions was successfully developed.
  • The study identified critical parameters governing the formation of face-centered cubic (fcc) and body-centered-cubic (bcc) structures.
  • A phase diagram was computed, showing that for 1/n<0.154, fcc is preferred, while for 1/n≥0.154, bcc is favored.

Conclusions:

  • The developed theory accurately predicts crystal structure formation based on potential softness.
  • The theoretical phase diagram aligns well with results from molecular simulations.
  • This work provides a fundamental understanding of phase transitions in soft matter systems.