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Full-Text Articles in Engineering Science and Materials
Thermodynamics Of Coherent Structures Near Phase Transitions, Julia M. Meyer, Ivan Christov
Thermodynamics Of Coherent Structures Near Phase Transitions, Julia M. Meyer, Ivan Christov
The Summer Undergraduate Research Fellowship (SURF) Symposium
Phase transitions within large-scale systems may be modeled by nonlinear stochastic partial differential equations in which system dynamics are captured by appropriate potentials. Coherent structures in these systems evolve randomly through time; thus, statistical behavior of these fields is of greater interest than particular system realizations. The ability to simulate and predict phase transition behavior has many applications, from material behaviors (e.g., crystallographic phase transformations and coherent movement of granular materials) to traffic congestion. Past research focused on deriving solutions to the system probability density function (PDF), which is the ground-state wave function squared. Until recently, the extent to which …
Designing Meaningful Molecular Dynamics (Md) Simulations: The Lithiation Of Silicon, María Camila Rincon, Alejandro Strachan, Hojin Kim, David Guzman, Mathew Cherukara
Designing Meaningful Molecular Dynamics (Md) Simulations: The Lithiation Of Silicon, María Camila Rincon, Alejandro Strachan, Hojin Kim, David Guzman, Mathew Cherukara
The Summer Undergraduate Research Fellowship (SURF) Symposium
Molecular dynamics (MD) is used to understand the properties of materials by following the time evolution of the system and exploring the interactions between its constituent atoms. MD simulation allows making reliable predictions of various properties of materials; however, designing useful computer experiments is a complex task that requires the appropriate selection of interatomic interactions (force fields) and other conditions. In this work we discuss some aspects of molecular dynamics that would help the inexperienced users design reliable simulations. The simulation of the lithiation process of silicon is taken as an example for better understanding.