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You searched for subject:(Stillinger Weber potential). Showing records 1 – 3 of 3 total matches.

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NSYSU

1. Lai, Zhu-Min. Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires.

Degree: Master, Mechanical and Electro-Mechanical Engineering, 2016, NSYSU

In this study, the structure of four ultrathin germanium nanowires (GeNWs) were predicted by big-bang method combined with basin-hopping method and Stillinger-Weber potential. The thermal, mechanical and electronic properties of the GeNWs were further examined by density functional theory (DFT) and molecular mechanics. Not only the physical properties of GeNWs but also the absorption and diffusion behaviors of Li ion on GeNWs were investigated. For thermal properties, the phonon densities of states (PDOS) of four GeNWs were calculated, and the melting points of GeNWs were also predicted by molecular dynamics (MD) simulation. There are three types of GeNWs (helix, pentagon, hexagon) can remain about 400 K, but the 7-1 GeNW is melted about 230 K, which indicates that 7-1 GeNW is unstable at room temperature. Therefore, the 7-1 GeNW was excluded from post simulations and disccustions. In mechanical properties of GeNWs, the yielding stress and Youngâs modules of GeNWs are greater than that of bulk Ge. The thermal effect on mechanical properties of GeNWs are also investigated, and the pentagon GeNW exhibits the best mechanical properties among these three GeNWs. In the electronic properties, the electron density of state (DOS) of GeNWs was calculated by DFT to understand orbital hybridization. The result shows that the energy bands of GeNWs shift up to cross the Fermi-level and resulting in conducting nanowires due to the less Coulomb screening effect and quantum confinement from nanowire structure. In addition, the energy band of GeNWs will exhibit significant splitting if which orbital electrons suffer from large Coulomb interactions. For the adsorption and diffustion behavior of Li ion on GeNWs, the various of adsorption sites and which corresponding adsorption energy have been calculated. The absorption energy of Li ion absorption on GeNWs are more stable than that on graphit or graphene. The barrier and transition states of Li ion diffusion on GeNWs were studied by the nudged elastic band (NEB) method, and the results show that the diffusion barrier of Li ion on GeNWsare similar with other material of Li ion battery electrode. The Li ion diffusion on the surface of pentagon GeNW between H3 and H3 adsorption sites with the lowest barrier, which only around 0.526 eV. Advisors/Committee Members: Jenn-Sen Lin (chair), Shih-Jye Sun (chair), Shin-Pon Ju (committee member), Jin-Yuan Hsieh (chair), Jian-Ming Lu (chair).

Subjects/Keywords: molecular dynamics; Li ion; nudged elastic band method; germanium nanowire; density functional theory; Stillinger-Weber potential; basin-hopping method

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APA (6th Edition):

Lai, Z. (2016). Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires. (Thesis). NSYSU. Retrieved from http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Lai, Zhu-Min. “Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires.” 2016. Thesis, NSYSU. Accessed June 18, 2019. http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Lai, Zhu-Min. “Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires.” 2016. Web. 18 Jun 2019.

Vancouver:

Lai Z. Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires. [Internet] [Thesis]. NSYSU; 2016. [cited 2019 Jun 18]. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Lai Z. Mechanical, Thermal and Electronic Properties of Ultrathin Germanium Nanowires. [Thesis]. NSYSU; 2016. Available from: http://etd.lib.nsysu.edu.tw/ETD-db/ETD-search/view_etd?URN=etd-0719116-155530

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

2. Hutter, Harald. Molekular-Dynamik-Simulationen zu Strahlenschäden in Silizium.

Degree: 1998, Universität Dortmund

Subjects/Keywords: Defekte; Molekular-Dynamik; Silizium; Simulation; Stillinger-, Weber-, Potential; Strahlenschäden; 530

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APA (6th Edition):

Hutter, H. (1998). Molekular-Dynamik-Simulationen zu Strahlenschäden in Silizium. (Thesis). Universität Dortmund. Retrieved from http://hdl.handle.net/2003/2388

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Hutter, Harald. “Molekular-Dynamik-Simulationen zu Strahlenschäden in Silizium.” 1998. Thesis, Universität Dortmund. Accessed June 18, 2019. http://hdl.handle.net/2003/2388.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Hutter, Harald. “Molekular-Dynamik-Simulationen zu Strahlenschäden in Silizium.” 1998. Web. 18 Jun 2019.

Vancouver:

Hutter H. Molekular-Dynamik-Simulationen zu Strahlenschäden in Silizium. [Internet] [Thesis]. Universität Dortmund; 1998. [cited 2019 Jun 18]. Available from: http://hdl.handle.net/2003/2388.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Hutter H. Molekular-Dynamik-Simulationen zu Strahlenschäden in Silizium. [Thesis]. Universität Dortmund; 1998. Available from: http://hdl.handle.net/2003/2388

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

3. Nicklas, Jeremy William Charles. Methods for Accurately Modeling Complex Materials.

Degree: PhD, Physics, 2013, The Ohio State University

We investigate and benchmark a variety of computational methods for accurately modeling complex materials. We focus on three specific methods used to examine systems with real world interest: screened hybrid density functional theory (DFT) used for accurate treatment of band gaps in semiconductors, spin density functional theory with the inclusion of spin-orbit interaction to model nanomagnetic systems, and novel empirical potentials that reproduce ab-initio data at a fraction of the computational cost. We also present a new global optimization procedure that we have implemented for computationally demanding classical potential fits. Advisors/Committee Members: Wilkins, John (Advisor).

Subjects/Keywords: Physics; Condensed Matter Physics; Materials Science; GaAs; AlAs; InAs; III-V; HgTe; CdTe; CuN; anisotropy; topological; HSE; hybrid functional; MEAM; EAM; stillinger-weber; classical potential; global optimizer

…learning from on the classical potential project as well. Many thanks to Professors Mohit… …11 1.3.1 Pair Potential… …70 5.1 Classical Potential Fitting… …MEAM, and SW2+MEAM potentials. Each potential uses the exact same spline range and boundary… …potential fitting. A reduced database is used for the hybrid GA/Powell algorithm and the full… 

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Nicklas, J. W. C. (2013). Methods for Accurately Modeling Complex Materials. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034

Chicago Manual of Style (16th Edition):

Nicklas, Jeremy William Charles. “Methods for Accurately Modeling Complex Materials.” 2013. Doctoral Dissertation, The Ohio State University. Accessed June 18, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034.

MLA Handbook (7th Edition):

Nicklas, Jeremy William Charles. “Methods for Accurately Modeling Complex Materials.” 2013. Web. 18 Jun 2019.

Vancouver:

Nicklas JWC. Methods for Accurately Modeling Complex Materials. [Internet] [Doctoral dissertation]. The Ohio State University; 2013. [cited 2019 Jun 18]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034.

Council of Science Editors:

Nicklas JWC. Methods for Accurately Modeling Complex Materials. [Doctoral Dissertation]. The Ohio State University; 2013. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1366210034

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