Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase

Wei Liu (1, 2) , Xiao-Gang Lu (1) , P. Boulet (2) , Marie-Christine Record (3) , Qing-Miao Hu (4)

1 Shanghai University
2 MADIREL - Matériaux divisés, interfaces, réactivité, électrochimie
3 IM2NP - Institut des Matériaux, de Microélectronique et des Nanosciences de Provence
4 IMR - Institute of Metal Research [Chinese Academy of Sciences]

We have calculated the enthalpy of formation and bulk modulus for 19 typical binary sigma compounds with different atomic order (i.e. atomic constituent distribution or site occupancy preference on inequivalent sites of a crystal structure) based on the experimental site occupancy as well as completely ordered and hypothetically disordered states by using the EMTO-CPA (Exact Muffin-Tin Orbitals - Coherent Potential Approximation) method. The calculation results show that at 0 K the sigma phase in ordered state bears a lower enthalpy of formation and a larger bulk modulus than the ones in less ordered state.

Mots clés: Sigma phase; Bulk modulus; EMTO-CPA; Atomic order; Enthalpy of formation; sigma phase; atomic order; enthalpy of formation; bulk modulus

Domaines: Matériaux; Chimie théorique et/ou physique

Wei Liu, Xiao-Gang Lu, P. Boulet, Marie-Christine Record, Qing-Miao Hu. Influence of atomic order on the enthalpy of formation and bulk modulus of the sigma phase. Fluid Phase Equilibria, 2018, 459, pp.238 - 243. ⟨10.1016/j.fluid.2017.10.006⟩. ⟨hal-01741449⟩