Ab Initio Phase Diagram of Tungsten

Technical Report · Tue Dec 22 04:00:00 EST 2020

DOI:https://doi.org/10.2172/1739915· OSTI ID:1739915

Baty, Samuel R. ^[1]; Burakovsky, Leonid ^[1]; Preston, Dean Laverne ^[1]

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1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

The phase diagram of tungsten (W) to a pressure (P) of 2500 GPa is investigated using a comprehensive ab initio approach that includes (i) the calculation of the zero temperature (T) free energies (enthalpies) of different solid structures, (ii) the quantum molecular dynamics simulation of the melting curves of different solid structures, (iii) the derivation of the analytic form for the solid-solid phase transition boundary, and (iv) the simulations of the solidification of liquid W into the final solid states on both sides of the solid-solid phase transition boundary, in order to confirm the corresponding analytic form. There are two solid structures confirmed to be present on the phase diagram of W, the ambient body-centered cubic (bcc) and the high-pressure double hexagonal close-packed (dhcp). At T = 0, the bcc-dhcp transition occurs at 1060 GPa, and the transition boundary has a positive slope dT/dP : the bcc-dhcp-liquid triple point is at (P, T) = (1675 GPa, 23680 K).

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: 89233218CNA000001
• OSTI ID: 1739915
• Report Number(s): LA-UR--20-30420
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
74 ATOMIC AND MOLECULAR PHYSICS