Table 1 Calculated melting temperatures, computational details and a comparison with experiment.

From: Theoretical prediction of high melting temperature for a Mo–Ru–Ta–W HCP multiprincipal element alloy

Systems1 Melting temperature Pseudopotentials1 N3 kmesh n4 CPU Days5
  DFT1 (K) Expt. (K) Type, date crc322     Hours  
Mo_pv, bcc 2813 ± 32 2896 Mo_pv 04Feb2005 d801c707 128 Baldereschi6 36 29,000 16
Mo_v, bcc 2684 ± 45 2896 Mo 08Apr2002 1e5d34e8 128 Baldereschi 22 8,000 8
Ru_pv, hcp 2550 ± 34 2607 Ru_pv 06Sep2000 eda9ac22 152 Baldereschi 33 139,000 51
Ru_v, hcp 2435 ± 33 2607 Ru 06Sep2000 7379ca09 152 Auto 207 30 79,000 33
Ta_pv, bcc 3194 ± 40 3290 Ta_pv 07Sep2000 cafd6a5c 108 Baldereschi 38 54,000 24
Ta_v, bcc 2958 ± 32 3290 Ta 17Jan2003 5fdd7941 108 Baldereschi 38 32,000 23
W_sv, bcc 3529 ± 64 3695 W_sv 04Sep2015 2d9d07b5 128 Baldereschi 32 20,000 11
W_pv, bcc 3469 ± 45 3695 W_pv 06Sep2000 4a7e311f 128 Baldereschi 30 39,000 18
W_v, bcc 3497 ± 54 3695 W 08Apr2002 b4472f00 128 Auto 20 22 36,000 49
Re_pv, hcp 3087 ± 59 3459 Re_pv 06Sep2000 09822937 128 Baldereschi 25 150,000 43
Re_v, hcp 3081 ± 93 3459 Re 17Jan2003 86f87aff 128 Baldereschi 21 59,000 30
Mo19Ru35Ta2W8, hcp 2542 ± 29 W_sv, others M_pv   128 Baldereschi 36 40,000 21
Mo19Ru35Ta2W8, hcp 2415 ± 61 M_v   128 Baldereschi 48 39,000 21
Ru2ReW, hcp 2537 ± 38 M_v   152 Auto 20 26 105,000 50
Ru2ReTa, hcp 2164 ± 57 M_v   152 Auto 20 32 93,000 36
  1. 1 PAW and PBE were employed. “v”, “pv”, “sv” and dates denote different pseudo-potentials. “v” stands for valence elections only, while “pv” means semicore elections p states were also treated as valence states. For W, even s semicore elections were relaxed. Supercell size was approximately 20 × 10 × 10 Å3 in all calculations. Default energy cutoffs were set and Pulay stress was included.
  2. 2 Title, date and type do not uniquely characterize a pseudo-potential. Here we identify a pseudo-potential with a 32-bit CRC function of the POTCAR31.
  3. 3 Number of atoms in the supercell.
  4. 4 Total number of MD trajectories sampled.
  5. 5 Physical time spent.
  6. 6 A special Baldereschi mean-value point in the Brillouin zone, (1/4,1/4,1/4).
  7. 7 Automatic generation of k-points (see VASP manual).