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Molecular Dynamics Simulations of In...

Brown, Nicholas T.

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Molecular Dynamics Simulations of Interfaces in Thin Films and Rapid Solidification.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Molecular Dynamics Simulations of Interfaces in Thin Films and Rapid Solidification./
作者:	Brown, Nicholas T.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2017,
面頁冊數:	182 p.
附註:	Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.
Contained By:	Dissertation Abstracts International78-10B(E).
標題:	Mechanics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10276515
ISBN:	9781369818307

Molecular Dynamics Simulations of Interfaces in Thin Films and Rapid Solidification.
Brown, Nicholas T.

Molecular Dynamics Simulations of Interfaces in Thin Films and Rapid Solidification. - Ann Arbor : ProQuest Dissertations & Theses, 2017 - 182 p.

Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.

Thesis (Ph.D.)--Northwestern University, 2017.

Some of the most significant failure mechanisms in material microstructures can be traced to the development and propagation dislocations and phase transitions in the material, both of which can result in complex interfacial interactions. These interfaces are typically the weak-link when a material is loaded under extreme environmental conditions and one of the main focuses for the field of computational materials science because of their role in the reliability of current technologies: microelectronics packaging and additive manufacturing. However, the limitations on current computational models result in a gap between simulated interfacial results and experimental observations. The work presented in this dissertation studies the mechanics of material interfaces on the atomic scale and provides three major contributions to further advance computational studies of material microstructures in metals. (1) An alternative method to model composite interfaces through an adhesive energy relationship is developed for applications in microelectronic interface delamination. (2) A standardized approach to define a two-phase interface is presented using a new maximum-difference function for an increase in accuracy and dependency when using the capillary fluctuation method. (3) A non-equilibrium thermal element is introduced to an interfacial stiffness calculation to incorporate the rapid solidification phenomena seen in additive manufacturing processes.

ISBN: 9781369818307Subjects--Topical Terms:

525881
Mechanics.

Molecular Dynamics Simulations of Interfaces in Thin Films and Rapid Solidification.
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500 $a Source: Dissertation Abstracts International, Volume: 78-10(E), Section: B.
500 $a Adviser: Jianmin Qu.
502 $a Thesis (Ph.D.)--Northwestern University, 2017.
520 $a Some of the most significant failure mechanisms in material microstructures can be traced to the development and propagation dislocations and phase transitions in the material, both of which can result in complex interfacial interactions. These interfaces are typically the weak-link when a material is loaded under extreme environmental conditions and one of the main focuses for the field of computational materials science because of their role in the reliability of current technologies: microelectronics packaging and additive manufacturing. However, the limitations on current computational models result in a gap between simulated interfacial results and experimental observations. The work presented in this dissertation studies the mechanics of material interfaces on the atomic scale and provides three major contributions to further advance computational studies of material microstructures in metals. (1) An alternative method to model composite interfaces through an adhesive energy relationship is developed for applications in microelectronic interface delamination. (2) A standardized approach to define a two-phase interface is presented using a new maximum-difference function for an increase in accuracy and dependency when using the capillary fluctuation method. (3) A non-equilibrium thermal element is introduced to an interfacial stiffness calculation to incorporate the rapid solidification phenomena seen in additive manufacturing processes.
520 $a Firstly, a molecular dynamics simulation approach is developed to approximate layered material structures using discrete interatomic potentials through classical mechanics and the underlying principles of quantum mechanics. This method isolates the energetic contributions of the system into two pure material layers and an interfacial region used to simulate the adhesive properties of the diffused interface. By segregating the contributions into three regions and accounting for the interfacial excess energies through the adhesive surface bonds, it is possible to model each material with an independent potential while maintaining an acceptable level of accuracy in the calculation of mechanical properties. This method is intended for the atomistic study of the delamination mechanics, typically observed in thin-film applications.
520 $a Secondly, numerical approaches used to define the interface of a crystal-melt structure at the atomic scale using order parameters, local positioning and density functions are presented. In addition, a new maximum difference filtering technique is introduced that uses existing order parameters to create finely detailed interfaces between two phases. The filtering technique is used to define various fractal scales at the interface, and to demonstrate the effect on interfacial stiffness due to the change in scale on the fluctuation analysis for a range of wavenumbers. These results are intended for applications of the capillary fluctuation method where the consistent and automatic definition of two-phase interfaces is required for a large number of atom coordinate configurations.
520 $a Finally, the relationship between anisotropic crystal-melt interfacial free energy, stiffness and a temperature gradient has been developed for nickel and aluminum for applications in rapid solidification. The standard capillary fluctuation method has been modified to incorporate a second-order Taylor expansion of the interfacial free energy term to include a non-equilibrium thermal condition. The result is a robust method for calculating interfacial energy, stiffness and anisotropy as a function of temperature gradient using the fluctuations in the defined interface height. The results are intended as material characteristic inputs for multi-scale simulations, particularly in dendrite growth phase-field simulations to determine crystal geometry during solidification.
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