 | Acta Crystallographica Section B Acta Crystallographica Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS |
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![[Figure 1]](woz5006fig1mag.jpg)
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Figure 1
Enthalpy differences (ΔH = ΔE + PΔV) as a function of pressure, for Ca-fcc (Ca-I), Ca-bcc (Ca-II) and Ca-sc (Ca-III), relative to Ca-fcc, calculated with VASP using the meta-GGA exchange-correlation functional r2SCAN. The optimized lattice parameters for Ca-fcc (0 GPa), Ca-bcc (20 GPa) and Ca-sc (40 GPa) are 5.575 Å, 3.700 Å and 2.38 Å, respectively. |
![[Figure 1]](woz5006fig1.jpg)
| STRUCTURAL SCIENCE CRYSTAL ENGINEERING MATERIALS |
ISSN: 2052-5206
