scholarly journals Assessment of phase-field-crystal concepts using long-time molecular dynamics

2015 ◽  
Vol 91 (1) ◽  
Author(s):  
K. L. Baker ◽  
W. A. Curtin
Keyword(s):  
Molecular Dynamics ◽  
Phase Field ◽  
Long Time ◽  
Phase Field Crystal

scholarly journals Well-posedness and long-time behavior for the modified phase-field crystal equation

2014 ◽  
Vol 24 (14) ◽  
pp. 2743-2783 ◽  
Author(s):  
Maurizio Grasselli ◽  
Hao Wu
Keyword(s):  
Phase Field ◽  
Time Derivative ◽  
Exponential Attractor ◽  
Well Posedness ◽  
Time Behavior ◽  
Long Time Behavior ◽  
Long Time ◽  
Global Existence And Uniqueness ◽  
And Diffusion ◽  
Phase Field Crystal

We consider a modification of the so-called phase-field crystal (PFC) equation introduced by K. R. Elder et al. This variant has recently been proposed by P. Stefanovic et al. to distinguish between elastic relaxation and diffusion time scales. It consists of adding an inertial term (i.e. a second-order time derivative) into the PFC equation. The mathematical analysis of the resulting equation is more challenging with respect to the PFC equation, even at the well-posedness level. Moreover, its solutions do not regularize in finite time as in the case of PFC equation. Here we analyze the modified PFC (MPFC) equation endowed with periodic boundary conditions. We first prove the global existence and uniqueness of a solution with initial data in a bounded energy space. This solution satisfies some uniform dissipative estimates which allow us to study the long-time behavior of the corresponding dynamical system. In particular, we establish the existence of the global attractor as well as an exponential attractor. Then we demonstrate that any trajectory originating from the bounded energy phase space converges to a single equilibrium. This is done by means of a suitable version of the Łojasiewicz–Simon inequality. An estimate on the convergence rate is also given.

Phase-Field Crystal Model for Fe Connected to MEAM Molecular Dynamics Simulations

JOM ◽  
2014 ◽  
Vol 66 (3) ◽  
pp. 429-436 ◽  
Author(s):  
Ebrahim Asadi ◽  
Mohsen Asle Zaeem ◽  
Michael I. Baskes
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Phase Field ◽  
Crystal Model ◽  
Dynamics Simulations ◽  
Phase Field Crystal
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