Zobrazeno 1 - 10
of 93
pro vyhledávání: '"Wallace, Duane C."'
For an MD system representing a monatomic liquid, the distribution of $3N$-dimensional potential energy structures consists of two classes, random and symmetric. This distribution is shown and discussed for liquid Na. The random class constitutes the
Externí odkaz:
http://arxiv.org/abs/1708.09368
In V-T theory the atomic motion is harmonic vibrations in a liquid-specific potential energy valley, plus transits, which move the system rapidly among the multitude of such valleys. In its first application to the self intermediate scattering functi
Externí odkaz:
http://arxiv.org/abs/1608.05441
V-T theory is constructed in the many-body Hamiltonian formulation, and differs at the foundation from current liquid dynamics theories. In V-T theory the liquid atomic motion consists of two contributions, normal mode vibrations in a single represen
Externí odkaz:
http://arxiv.org/abs/1510.04322
Thermal electronic excitations in metal crystals are calculated by starting with a reference structure for the nuclei: the crystal structure of the appropriate phase. Here we explain the corresponding theory for metal liquids, starting with an approp
Externí odkaz:
http://arxiv.org/abs/1307.0438
We examine the distinct part of the density autocorrelation function Fd(q,t), also called the intermediate scattering function, from the point of view of the vibration-transit (V-T) theory of monatomic liquid dynamics. A similar study has been report
Externí odkaz:
http://arxiv.org/abs/1305.3954
Autor:
Bock, Nicolas, Holmstrom, Erik, Peery, Travis B., Lizarraga, Raquel, Chisolm, Eric D., De Lorenzi-Venneri, Giulia, Wallace, Duane C.
Publikováno v:
Physical Review B 82, 144101 (2010)
In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data. The calculations are done for t
Externí odkaz:
http://arxiv.org/abs/1005.0586
Publikováno v:
Phys. Rev. E 81, 041201 (2010)
In applying Vibration-Transit (V-T) theory of liquid dynamics to the thermodynamic properties of monatomic liquids, the point has been reached where an improved model is needed for the small (approx. 10%) transit contribution. Toward this goal, an an
Externí odkaz:
http://arxiv.org/abs/0912.4285
Autor:
Holmstrom, E., Bock, N., Peery, Travis B., Lizarraga, R., DeLorenzi-Venneri, G., Chisolm, Eric D., Wallace, Duane C.
It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf 56}, 4179 (1
Externí odkaz:
http://arxiv.org/abs/0906.3459
Publikováno v:
Phys. Rev. E 79, 051201 (2009)
In the original formulation of vibration-transit (V-T) theory for monatomic liquid dynamics, the transit contribution to entropy was taken to be a universal constant, calibrated to the constant-volume entropy of melting. This model suffers two defici
Externí odkaz:
http://arxiv.org/abs/0903.3989