High-pressure melting of molybdenum.

The melting curve of the body-centered cubic (bcc) phase of Mo has been determined for a wide pressure range using both direct ab initio molecular dynamics simulations of melting as well as a phenomenological theory of melting. These two methods show very good agreement. The simulations are based on density functional theory within the generalized gradient approximation. Our calculated equation of state of bcc Mo is in excellent agreement with experimental data. However, our melting curve is substantially higher than the one determined in diamond anvil cell experiments up to a pressure of 100 GPa. An explanation is suggested for this discrepancy.

[1]  Betsy M. Rice,et al.  Molecular dynamics study of the melting of nitromethane , 2003 .

[2]  R. Ahuja,et al.  Stability of the body-centred-cubic phase of iron in the Earth's inner core , 2003, Nature.

[3]  B. Rice,et al.  Molecular dynamics study of the effects of voids and pressure in defect-nucleated melting simulations , 2003 .

[4]  L. V. Kuz’mina,et al.  A standard isotherm of copper , 2002 .

[5]  R. Ahuja,et al.  Molecular dynamics study of phase transitions in Xe , 2002 .

[6]  C. Greeff,et al.  Analytic model of the shear modulus at all temperatures and densities , 2002, cond-mat/0208585.

[7]  R. Ahuja,et al.  Effect of band filling on the pressure-induced structural transition in Mo-Re alloys , 2002 .

[8]  R. Ahuja,et al.  Molecular dynamics study of melting and fcc-bcc transitions in Xe. , 2001, Physical review letters.

[9]  D. B. Boercker,et al.  High-pressure melting curves of argon, krypton, and xenon: deviation from corresponding states theory. , 2001, Physical review letters.

[10]  R. Ditz,et al.  Systematics of transition-metal melting , 2001 .

[11]  B. I. Bennett,et al.  Thermoelastic equation of state of molybdenum , 2000 .

[12]  Wang,et al.  Calculated equation of state of al, cu, ta, mo, and W to 1000 GPa , 2000, Physical review letters.

[13]  L. Burakovsky,et al.  Melting as a dislocation-mediated phase transition , 2000, cond-mat/0004011.

[14]  L. Burakovsky,et al.  Analysis of dislocation mechanism for melting of elements: Pressure dependence , 2000, cond-mat/0003494.

[15]  H. Boyen,et al.  Electronic structure of liquid tungsten studied by time-resolved photoelectron spectroscopy , 2000 .

[16]  P. Oelhafen,et al.  Electronic structure of liquid transition metals studied by time resolved photoelectron spectroscopy , 2000 .

[17]  Börje Johansson,et al.  Quasi-Ab initio molecular dynamic study of Fe melting , 2000, Physical review letters.

[18]  J. Boettger.  RELATIVISTIC EFFECTS ON THE STRUCTURAL PHASE STABILITY OF MOLYBDENUM , 1999 .

[19]  A. Belonoshko.  Melting of corundum using conventional and two-phase molecular dynamic simulation method , 1998 .

[20]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[21]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[22]  Anatoly B. Belonoshko,et al.  Molecular dynamics of NaCl (B1 and B2) and MgO (B1) melting: Two-phase simulation , 1996 .

[23]  Christensen,et al.  Pressure strengthening: A way to multimegabar static pressures. , 1995, Physical review. B, Condensed matter.

[24]  Dorfman,et al.  Integral thermodynamic properties of Mo and W in the nonempirical effective-potential approach. , 1995, Physical review. B, Condensed matter.

[25]  A. Belonoshko.  Molecular dynamics of MgSiO3 perovskite at high pressures: Equation of state, structure, and melting transition , 1994 .

[26]  Moriarty.  Angular forces and melting in bcc transition metals: A case study of molybdenum. , 1994, Physical review. B, Condensed matter.

[27]  Johansson,et al.  Theoretical predictions of structural phase transitions in Cr, Mo, and W. , 1994, Physical review. B, Condensed matter.

[28]  Hafner,et al.  Ab initio molecular dynamics for open-shell transition metals. , 1993, Physical review. B, Condensed matter.

[29]  Foiles.  Interatomic interactions for Mo and W based on the low-order moments of the density of states. , 1993, Physical review. B, Condensed matter.

[30]  A. Ruoff,et al.  The effect of a tapered aperture on x‐ray diffraction from a sample with a pressure gradient: Studies on three samples with a maximum pressure of 560 GPa , 1992 .

[31]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[32]  A. Belonoshko.  Equation of state and melting transition of argon up to 8000 K and 4 megabars: A molecular dynamics study , 1992 .

[33]  M. S. Singh.  Effective pair potential and structural phase transitions of Cr, Mo, and W. , 1992, Physical review. B, Condensed matter.

[34]  J. N. Fritz,et al.  Shock compression of tungsten and molybdenum , 1992 .

[35]  Moriarty.  Ultrahigh-pressure structural phase transitions in Cr, Mo, and W. , 1992, Physical review. B, Condensed matter.

[36]  D. Wallace,et al.  A model of the shear modulus , 1992 .

[37]  Wang,et al.  Correlation hole of the spin-polarized electron gas, with exact small-wave-vector and high-density scaling. , 1991, Physical review. B, Condensed matter.

[38]  Ruoff,et al.  Static compression of metals Mo, Pb, and Pt to 272 GPa: Comparison with shock data. , 1990, Physical review. B, Condensed matter.

[39]  Jeanloz,et al.  Pressure-induced s-->d transfer and the equation of state of molybdenum. , 1990, Physical review. B, Condensed matter.

[40]  Moriarty,et al.  Acoustic velocities and phase transitions in molybdenum under strong shock compression. , 1989, Physical review letters.

[41]  W. Nellis,et al.  Shock compression of aluminum, copper, and tantalum , 1981 .

[42]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[43]  J. M. Dickinson,et al.  Temperature Dependence of the Elastic Constants of Molybdenum , 1967 .