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You searched for subject:(first principles simulation). Showing records 1 – 13 of 13 total matches.

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Texas A&M University

1. Williams, Michael Eric. Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures.

Degree: 2009, Texas A&M University

 In thiswork we present the development of a method for the prediciton of finite temperature elastic and thermodynamic properties of cubic, non-magnetic unary and binary… (more)

Subjects/Keywords: First principles; ab-initio; electronic structure calculation; materials simulation; high temperature alloys

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APA (6th Edition):

Williams, M. E. (2009). Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures. (Thesis). Texas A&M University. Retrieved from http://hdl.handle.net/1969.1/ETD-TAMU-2779

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):

Williams, Michael Eric. “Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures.” 2009. Thesis, Texas A&M University. Accessed November 21, 2019. http://hdl.handle.net/1969.1/ETD-TAMU-2779.

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

MLA Handbook (7th Edition):

Williams, Michael Eric. “Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures.” 2009. Web. 21 Nov 2019.

Vancouver:

Williams ME. Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures. [Internet] [Thesis]. Texas A&M University; 2009. [cited 2019 Nov 21]. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2779.

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

Council of Science Editors:

Williams ME. Ab-initio elastic and thermodynamic properties of high-temperature cubic intermetallics at finite temperatures. [Thesis]. Texas A&M University; 2009. Available from: http://hdl.handle.net/1969.1/ETD-TAMU-2779

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


Linnaeus University

2. Rancati, Andrea. Ab initio simulations of topological phase transitions in Dirac semimetal Cd3As2 doped with Zn and Mn impurities.

Degree: Physics and Electrical Engineering, 2019, Linnaeus University

  In this work we exploit the unique characteristics of a Dirac semimetal material to be symmetry-protected, to investigate dierent topological phase transitions provided by… (more)

Subjects/Keywords: Topological materials; Dirac semimetals; Weyl semimetals; ab initio simulation; first-principles; Condensed Matter Physics; Den kondenserade materiens fysik

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APA (6th Edition):

Rancati, A. (2019). Ab initio simulations of topological phase transitions in Dirac semimetal Cd3As2 doped with Zn and Mn impurities. (Thesis). Linnaeus University. Retrieved from http://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-80767

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):

Rancati, Andrea. “Ab initio simulations of topological phase transitions in Dirac semimetal Cd3As2 doped with Zn and Mn impurities.” 2019. Thesis, Linnaeus University. Accessed November 21, 2019. http://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-80767.

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

MLA Handbook (7th Edition):

Rancati, Andrea. “Ab initio simulations of topological phase transitions in Dirac semimetal Cd3As2 doped with Zn and Mn impurities.” 2019. Web. 21 Nov 2019.

Vancouver:

Rancati A. Ab initio simulations of topological phase transitions in Dirac semimetal Cd3As2 doped with Zn and Mn impurities. [Internet] [Thesis]. Linnaeus University; 2019. [cited 2019 Nov 21]. Available from: http://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-80767.

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

Council of Science Editors:

Rancati A. Ab initio simulations of topological phase transitions in Dirac semimetal Cd3As2 doped with Zn and Mn impurities. [Thesis]. Linnaeus University; 2019. Available from: http://urn.kb.se/resolve?urn=urn:nbn:se:lnu:diva-80767

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


The Ohio State University

3. Chen, Zhangqi. A Comprehensive Study of Diffusion and Modulus of Binary Systems within the Ti-Mo-Nb-Ta-Zr System.

Degree: PhD, Materials Science and Engineering, 2019, The Ohio State University

 Titanium alloys containing β stabilizers such as Mo, Nb and Ta are highly desirable for biomedical implants applications due to their low elastic modulus and… (more)

Subjects/Keywords: Materials Science; diffusion; simulation; diffusion coefficients; diffusivity extraction; diffusion couples; Ti alloys; first-principles calculation; elastic modulus

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APA (6th Edition):

Chen, Z. (2019). A Comprehensive Study of Diffusion and Modulus of Binary Systems within the Ti-Mo-Nb-Ta-Zr System. (Doctoral Dissertation). The Ohio State University. Retrieved from http://rave.ohiolink.edu/etdc/view?acc_num=osu1562224291399741

Chicago Manual of Style (16th Edition):

Chen, Zhangqi. “A Comprehensive Study of Diffusion and Modulus of Binary Systems within the Ti-Mo-Nb-Ta-Zr System.” 2019. Doctoral Dissertation, The Ohio State University. Accessed November 21, 2019. http://rave.ohiolink.edu/etdc/view?acc_num=osu1562224291399741.

MLA Handbook (7th Edition):

Chen, Zhangqi. “A Comprehensive Study of Diffusion and Modulus of Binary Systems within the Ti-Mo-Nb-Ta-Zr System.” 2019. Web. 21 Nov 2019.

Vancouver:

Chen Z. A Comprehensive Study of Diffusion and Modulus of Binary Systems within the Ti-Mo-Nb-Ta-Zr System. [Internet] [Doctoral dissertation]. The Ohio State University; 2019. [cited 2019 Nov 21]. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1562224291399741.

Council of Science Editors:

Chen Z. A Comprehensive Study of Diffusion and Modulus of Binary Systems within the Ti-Mo-Nb-Ta-Zr System. [Doctoral Dissertation]. The Ohio State University; 2019. Available from: http://rave.ohiolink.edu/etdc/view?acc_num=osu1562224291399741

4. LIN GUOQING. Investigation of properties in barium chalcogenides from first-principles calculations.

Degree: 2005, National University of Singapore

Subjects/Keywords: BARIUM CHALCOGENIDES; II-VI SEMICONDUCTORS; SURFACE SIMULATION; FIRST-PRINCIPLES CALCULATION; GGA; LDA.

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APA (6th Edition):

GUOQING, L. (2005). Investigation of properties in barium chalcogenides from first-principles calculations. (Thesis). National University of Singapore. Retrieved from http://scholarbank.nus.edu.sg/handle/10635/17119

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):

GUOQING, LIN. “Investigation of properties in barium chalcogenides from first-principles calculations.” 2005. Thesis, National University of Singapore. Accessed November 21, 2019. http://scholarbank.nus.edu.sg/handle/10635/17119.

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

MLA Handbook (7th Edition):

GUOQING, LIN. “Investigation of properties in barium chalcogenides from first-principles calculations.” 2005. Web. 21 Nov 2019.

Vancouver:

GUOQING L. Investigation of properties in barium chalcogenides from first-principles calculations. [Internet] [Thesis]. National University of Singapore; 2005. [cited 2019 Nov 21]. Available from: http://scholarbank.nus.edu.sg/handle/10635/17119.

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

Council of Science Editors:

GUOQING L. Investigation of properties in barium chalcogenides from first-principles calculations. [Thesis]. National University of Singapore; 2005. Available from: http://scholarbank.nus.edu.sg/handle/10635/17119

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


Loughborough University

5. Kelso, Richard M. Automated commissioning of HVAC systems using first principle models.

Degree: PhD, 2003, Loughborough University

 Commissioning of HVAC systems has potential for significant improvements in occupant satisfaction, comfort and energy consumption, but is very labour-intensive and expensive as practiced at… (more)

Subjects/Keywords: 697.930285; Air-conditioning; Commissioning; Air-handling units; Digital controls; System simulation; First principles models

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APA (6th Edition):

Kelso, R. M. (2003). Automated commissioning of HVAC systems using first principle models. (Doctoral Dissertation). Loughborough University. Retrieved from https://dspace.lboro.ac.uk/2134/7585 ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.398076

Chicago Manual of Style (16th Edition):

Kelso, Richard M. “Automated commissioning of HVAC systems using first principle models.” 2003. Doctoral Dissertation, Loughborough University. Accessed November 21, 2019. https://dspace.lboro.ac.uk/2134/7585 ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.398076.

MLA Handbook (7th Edition):

Kelso, Richard M. “Automated commissioning of HVAC systems using first principle models.” 2003. Web. 21 Nov 2019.

Vancouver:

Kelso RM. Automated commissioning of HVAC systems using first principle models. [Internet] [Doctoral dissertation]. Loughborough University; 2003. [cited 2019 Nov 21]. Available from: https://dspace.lboro.ac.uk/2134/7585 ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.398076.

Council of Science Editors:

Kelso RM. Automated commissioning of HVAC systems using first principle models. [Doctoral Dissertation]. Loughborough University; 2003. Available from: https://dspace.lboro.ac.uk/2134/7585 ; http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.398076

6. Beeler, Benjamin Warren. Atomistic simulations of intrinsic and extrinsic point defects in uranium.

Degree: MS, Mechanical Engineering, 2011, Georgia Tech

 Uranium (U) exhibits a high temperature body-centered cubic (b.c.c.) allotrope that is often stabilized by alloying with transition metals such as Zr, Mo, and Nb… (more)

Subjects/Keywords: Fission gases; Point defects; First principles; Uranium; Uranium Defects; Computer simulation; Deformations (Mechanics)

…very scarce. 2 Several examinations of U via a first principles methodology have been… …eutecticcooled Experimental Breeder Reactor I (EBR-I), the world’s first experimental fast… …formation in α and γ uranium using pseudopotential based DFT calculations is performed. First, the… …initio Simulation Package (VASP) [19,20,21]. The Projector-Augmented Wave… …method [27] of the first order is used with a width of 0.2 eV to determine the… 

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APA (6th Edition):

Beeler, B. W. (2011). Atomistic simulations of intrinsic and extrinsic point defects in uranium. (Masters Thesis). Georgia Tech. Retrieved from http://hdl.handle.net/1853/42833

Chicago Manual of Style (16th Edition):

Beeler, Benjamin Warren. “Atomistic simulations of intrinsic and extrinsic point defects in uranium.” 2011. Masters Thesis, Georgia Tech. Accessed November 21, 2019. http://hdl.handle.net/1853/42833.

MLA Handbook (7th Edition):

Beeler, Benjamin Warren. “Atomistic simulations of intrinsic and extrinsic point defects in uranium.” 2011. Web. 21 Nov 2019.

Vancouver:

Beeler BW. Atomistic simulations of intrinsic and extrinsic point defects in uranium. [Internet] [Masters thesis]. Georgia Tech; 2011. [cited 2019 Nov 21]. Available from: http://hdl.handle.net/1853/42833.

Council of Science Editors:

Beeler BW. Atomistic simulations of intrinsic and extrinsic point defects in uranium. [Masters Thesis]. Georgia Tech; 2011. Available from: http://hdl.handle.net/1853/42833


Penn State University

7. Vaithyanathan, Venugopalan. Phase-field Simulations of Coherent Precipitate Morphologies and Coarsening Kinetics.

Degree: PhD, Materials Science and Engineering, 2002, Penn State University

 The primary aim of this research is to enhance the fundamental understanding of coherent precipitation reactions in advanced metallic alloys. The emphasis is on a… (more)

Subjects/Keywords: phase-field model; 3D simulation; first-principles phase-field coupling; coarsening of gamma-prime precipitates; multiscale model; anomalous coarsening

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APA (6th Edition):

Vaithyanathan, V. (2002). Phase-field Simulations of Coherent Precipitate Morphologies and Coarsening Kinetics. (Doctoral Dissertation). Penn State University. Retrieved from https://etda.libraries.psu.edu/catalog/5924

Chicago Manual of Style (16th Edition):

Vaithyanathan, Venugopalan. “Phase-field Simulations of Coherent Precipitate Morphologies and Coarsening Kinetics.” 2002. Doctoral Dissertation, Penn State University. Accessed November 21, 2019. https://etda.libraries.psu.edu/catalog/5924.

MLA Handbook (7th Edition):

Vaithyanathan, Venugopalan. “Phase-field Simulations of Coherent Precipitate Morphologies and Coarsening Kinetics.” 2002. Web. 21 Nov 2019.

Vancouver:

Vaithyanathan V. Phase-field Simulations of Coherent Precipitate Morphologies and Coarsening Kinetics. [Internet] [Doctoral dissertation]. Penn State University; 2002. [cited 2019 Nov 21]. Available from: https://etda.libraries.psu.edu/catalog/5924.

Council of Science Editors:

Vaithyanathan V. Phase-field Simulations of Coherent Precipitate Morphologies and Coarsening Kinetics. [Doctoral Dissertation]. Penn State University; 2002. Available from: https://etda.libraries.psu.edu/catalog/5924


University of Cambridge

8. Li, Hongfei. Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory.

Degree: PhD, 2018, University of Cambridge

 Defects in the functional oxides play an important role in electronic devices like metal oxide semiconductor field effect transistors (MOSFETs) and resistive random-access memories (ReRAMs).… (more)

Subjects/Keywords: DFT; Defect; MOSFET; ReRAM; Simulation; CASTEP; Oxide; Interface; Reliability; Stability; GeO2; IGZO; NBIS; SBH; Oxidation; Doping; Vacancy; Defect Diffusion; Fermi level pinning; TiO2; ZnO; Passivation; Scaling; First Principles; Ab initio; Molecular dynamics; MD; Hybrid functional; Screened Exchange; HSE; sX-LDA

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APA (6th Edition):

Li, H. (2018). Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory. (Doctoral Dissertation). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/274924 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744712

Chicago Manual of Style (16th Edition):

Li, Hongfei. “Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory.” 2018. Doctoral Dissertation, University of Cambridge. Accessed November 21, 2019. https://www.repository.cam.ac.uk/handle/1810/274924 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744712.

MLA Handbook (7th Edition):

Li, Hongfei. “Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory.” 2018. Web. 21 Nov 2019.

Vancouver:

Li H. Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory. [Internet] [Doctoral dissertation]. University of Cambridge; 2018. [cited 2019 Nov 21]. Available from: https://www.repository.cam.ac.uk/handle/1810/274924 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744712.

Council of Science Editors:

Li H. Density functional simulations of defect behavior in oxides for applications in MOSFET and resistive memory. [Doctoral Dissertation]. University of Cambridge; 2018. Available from: https://www.repository.cam.ac.uk/handle/1810/274924 ; https://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.744712


University of Cambridge

9. Li, Hongfei. Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory .

Degree: 2018, University of Cambridge

 Defects in the functional oxides play an important role in electronic devices like metal oxide semiconductor field effect transistors (MOSFETs) and resistive random-access memories (ReRAMs).… (more)

Subjects/Keywords: DFT; Defect; MOSFET; ReRAM; Simulation; CASTEP; Oxide; Interface; Reliability; Stability; GeO2; IGZO; NBIS; SBH; Oxidation; Doping; Vacancy; Defect Diffusion; Fermi level pinning; TiO2; ZnO; Passivation; Scaling; First Principles; Ab initio; Molecular dynamics; MD; Hybrid functional; Screened Exchange; HSE; sX-LDA

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APA (6th Edition):

Li, H. (2018). Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory . (Thesis). University of Cambridge. Retrieved from https://www.repository.cam.ac.uk/handle/1810/274924

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):

Li, Hongfei. “Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory .” 2018. Thesis, University of Cambridge. Accessed November 21, 2019. https://www.repository.cam.ac.uk/handle/1810/274924.

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

MLA Handbook (7th Edition):

Li, Hongfei. “Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory .” 2018. Web. 21 Nov 2019.

Vancouver:

Li H. Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory . [Internet] [Thesis]. University of Cambridge; 2018. [cited 2019 Nov 21]. Available from: https://www.repository.cam.ac.uk/handle/1810/274924.

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

Council of Science Editors:

Li H. Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory . [Thesis]. University of Cambridge; 2018. Available from: https://www.repository.cam.ac.uk/handle/1810/274924

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


University of Notre Dame

10. Hangyao Wang. Atomistic Studies of Oxidation Catalysis and Surface Poisoning on Transition Metal Oxide Surfaces</h1>.

Degree: PhD, Chemical Engineering, 2009, University of Notre Dame

  Base metal oxides have long been of interest as catalysts for oxidation of small molecules such as CO and NO. As an example, Ru… (more)

Subjects/Keywords: oxygen activation; first principles simulation; ruthenium dioxide; surface poisoning; transition state theory; micro-kinetic modeling; activation energy; catalyst deactivation; reaction mechanism; heterogeneous catalysis; reaction energy; NO oxidation; phase diagram; CO oxidation; density functional theory; catalytic oxidation; adsorption

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APA (6th Edition):

Wang, H. (2009). Atomistic Studies of Oxidation Catalysis and Surface Poisoning on Transition Metal Oxide Surfaces</h1>. (Doctoral Dissertation). University of Notre Dame. Retrieved from https://curate.nd.edu/show/j9601z42v4d

Chicago Manual of Style (16th Edition):

Wang, Hangyao. “Atomistic Studies of Oxidation Catalysis and Surface Poisoning on Transition Metal Oxide Surfaces</h1>.” 2009. Doctoral Dissertation, University of Notre Dame. Accessed November 21, 2019. https://curate.nd.edu/show/j9601z42v4d.

MLA Handbook (7th Edition):

Wang, Hangyao. “Atomistic Studies of Oxidation Catalysis and Surface Poisoning on Transition Metal Oxide Surfaces</h1>.” 2009. Web. 21 Nov 2019.

Vancouver:

Wang H. Atomistic Studies of Oxidation Catalysis and Surface Poisoning on Transition Metal Oxide Surfaces</h1>. [Internet] [Doctoral dissertation]. University of Notre Dame; 2009. [cited 2019 Nov 21]. Available from: https://curate.nd.edu/show/j9601z42v4d.

Council of Science Editors:

Wang H. Atomistic Studies of Oxidation Catalysis and Surface Poisoning on Transition Metal Oxide Surfaces</h1>. [Doctoral Dissertation]. University of Notre Dame; 2009. Available from: https://curate.nd.edu/show/j9601z42v4d


Loughborough University

11. Kelso, Richard M. Automated commissioning of HVAC systems using first principle models.

Degree: PhD, 2003, Loughborough University

 Commissioning of HVAC systems has potential for significant improvements in occupant satisfaction, comfort and energy consumption, but is very labour-intensive and expensive as practiced at… (more)

Subjects/Keywords: 697.930285; Air-conditioning; Commissioning; Air-handling units; Digital controls; System simulation; First principles models

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APA (6th Edition):

Kelso, R. M. (2003). Automated commissioning of HVAC systems using first principle models. (Doctoral Dissertation). Loughborough University. Retrieved from http://hdl.handle.net/2134/7585

Chicago Manual of Style (16th Edition):

Kelso, Richard M. “Automated commissioning of HVAC systems using first principle models.” 2003. Doctoral Dissertation, Loughborough University. Accessed November 21, 2019. http://hdl.handle.net/2134/7585.

MLA Handbook (7th Edition):

Kelso, Richard M. “Automated commissioning of HVAC systems using first principle models.” 2003. Web. 21 Nov 2019.

Vancouver:

Kelso RM. Automated commissioning of HVAC systems using first principle models. [Internet] [Doctoral dissertation]. Loughborough University; 2003. [cited 2019 Nov 21]. Available from: http://hdl.handle.net/2134/7585.

Council of Science Editors:

Kelso RM. Automated commissioning of HVAC systems using first principle models. [Doctoral Dissertation]. Loughborough University; 2003. Available from: http://hdl.handle.net/2134/7585

12. Xu, Qingchuan. First-Principles Investigation of Thermodynamic and Kinetic Properties in Ti-H System and B2-NiAl Compound: Phase Stability, Point Defect Complexes and Diffusion.

Degree: PhD, Materials Science and Engineering, 2009, University of Michigan

 The purpose of this thesis is to show the technique of predicting thermodynamic and kinetic properties from first-principles using density functional theory (DFT) calculations, cluster… (more)

Subjects/Keywords: First-principles; Thermodynamic and Kinetic Properties; Monte Carlo Simulation; Cluster Expansion; Ti-H; B2-NiAl; Materials Science and Engineering; Engineering

…from first-principles electronic structure calculations. It is now possible to calculate… …predicted from first principles and obtain a deep microscopic insight into the macroscopic… …compound from first-principles and these insights will form a solid basis from which to… …energies (ranging from empirical potential methods to first-principles methods) always… …analyze hop mechanisms from first principles to identify those with low migration barriers. This… 

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APA (6th Edition):

Xu, Q. (2009). First-Principles Investigation of Thermodynamic and Kinetic Properties in Ti-H System and B2-NiAl Compound: Phase Stability, Point Defect Complexes and Diffusion. (Doctoral Dissertation). University of Michigan. Retrieved from http://hdl.handle.net/2027.42/64790

Chicago Manual of Style (16th Edition):

Xu, Qingchuan. “First-Principles Investigation of Thermodynamic and Kinetic Properties in Ti-H System and B2-NiAl Compound: Phase Stability, Point Defect Complexes and Diffusion.” 2009. Doctoral Dissertation, University of Michigan. Accessed November 21, 2019. http://hdl.handle.net/2027.42/64790.

MLA Handbook (7th Edition):

Xu, Qingchuan. “First-Principles Investigation of Thermodynamic and Kinetic Properties in Ti-H System and B2-NiAl Compound: Phase Stability, Point Defect Complexes and Diffusion.” 2009. Web. 21 Nov 2019.

Vancouver:

Xu Q. First-Principles Investigation of Thermodynamic and Kinetic Properties in Ti-H System and B2-NiAl Compound: Phase Stability, Point Defect Complexes and Diffusion. [Internet] [Doctoral dissertation]. University of Michigan; 2009. [cited 2019 Nov 21]. Available from: http://hdl.handle.net/2027.42/64790.

Council of Science Editors:

Xu Q. First-Principles Investigation of Thermodynamic and Kinetic Properties in Ti-H System and B2-NiAl Compound: Phase Stability, Point Defect Complexes and Diffusion. [Doctoral Dissertation]. University of Michigan; 2009. Available from: http://hdl.handle.net/2027.42/64790

13. Tan, Teck L. Unique cluster expansion for reliable first-principles prediction of alloy thermodynamics and phase diagrams.

Degree: PhD, 0130, 2011, University of Illinois – Urbana-Champaign

 A theoretical multi-scale approach based on the cluster expansion (CE) has been developed to aid materials design and discovery for scientific and engineering applications. Using… (more)

Subjects/Keywords: Cluster Expansion; First-Principles; Monte Carlo Simulation; Thermodynamics; Phase Diagrams; Alloy; Cluster Mean-field Theory; Transition Temperatures; Ordering; Phase-segregating; Coarse-graining; Subspace Projection; Fractional Factorial Design

…84 6.6.2 Applying Fractional Design Principles to Subspaces . . . . . . . . . 84 6.6.3… …Thermodynamics Toolkit VASP: Vienna Ab-initio Simulation Package ix CHAPTER 1 INTRODUCTION Alloy… …set of first-principles 1 structural energies. The CE Hamiltonian is utilized in… …principles structural energies utilized. Keeping in mind that we are interested in the solid state… …various computation methods are introduced, showing how first-principles calculated energies of… 

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APA (6th Edition):

Tan, T. L. (2011). Unique cluster expansion for reliable first-principles prediction of alloy thermodynamics and phase diagrams. (Doctoral Dissertation). University of Illinois – Urbana-Champaign. Retrieved from http://hdl.handle.net/2142/24227

Chicago Manual of Style (16th Edition):

Tan, Teck L. “Unique cluster expansion for reliable first-principles prediction of alloy thermodynamics and phase diagrams.” 2011. Doctoral Dissertation, University of Illinois – Urbana-Champaign. Accessed November 21, 2019. http://hdl.handle.net/2142/24227.

MLA Handbook (7th Edition):

Tan, Teck L. “Unique cluster expansion for reliable first-principles prediction of alloy thermodynamics and phase diagrams.” 2011. Web. 21 Nov 2019.

Vancouver:

Tan TL. Unique cluster expansion for reliable first-principles prediction of alloy thermodynamics and phase diagrams. [Internet] [Doctoral dissertation]. University of Illinois – Urbana-Champaign; 2011. [cited 2019 Nov 21]. Available from: http://hdl.handle.net/2142/24227.

Council of Science Editors:

Tan TL. Unique cluster expansion for reliable first-principles prediction of alloy thermodynamics and phase diagrams. [Doctoral Dissertation]. University of Illinois – Urbana-Champaign; 2011. Available from: http://hdl.handle.net/2142/24227

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