Open Access. Powered by Scholars. Published by Universities.®

Physics Commons

Open Access. Powered by Scholars. Published by Universities.®

Articles 1 - 17 of 17

Full-Text Articles in Physics

Intersublattice Magnetocrystalline Anisotropy Using A Realistic Tight-Binding Method Based On Maximally Localized Wannier Functions, Liqin Ke Feb 2019

Intersublattice Magnetocrystalline Anisotropy Using A Realistic Tight-Binding Method Based On Maximally Localized Wannier Functions, Liqin Ke

Ames Laboratory Accepted Manuscripts

Using a realistic tight-binding Hamiltonian based on maximally localized Wannier functions, we investigate the two-ion magnetocrystalline anisotropy energy (MAE) in L10 transition metal compounds. MAE contributions from throughout the Brillouin zone are obtained using magnetic force theorem calculations with and without perturbation theory. The results from both methods agree with each other, and both reflect features of the Fermi surface. The intrasublattice and intersublattice contributions to MAE are evaluated using a Green's function method. We find that the sign of the intersublattice contribution varies among compounds, and that its amplitude may be significant, suggesting MAE can not ...


Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song May 2018

Theoretical Prediction Of Crystallization Kinetics Of A Supercooled Lennard-Jones Fluid, K. G. S. H. Gunawardana, Xueyu Song

Chemistry Publications

The first order curvature correction to the crystal-liquid interfacial free energy is calculated using a theoretical model based on the interfacial excess thermodynamic properties. The correction parameter (δ), which is analogous to the Tolman length at a liquid-vapor interface, is found to be 0.48 ± 0.05 for a Lennard-Jones (LJ) fluid. We show that this curvature correction is crucial in predicting the nucleation barrier when the size of the crystal nucleus is small. The thermodynamic driving force (Δμ) corresponding to available simulated nucleation conditions is also calculated by combining the simulated data with a classical density functional theory ...


The Crystal Facet-Dependent Electrochemical Performance Of Tio2 Nanocrystals For Heavy Metal Detection: Theoretical Prediction And Experimental Proof, Jianjun Liao, Fan Yang, Cai-Zhuang Wang, Shiwei Lin May 2018

The Crystal Facet-Dependent Electrochemical Performance Of Tio2 Nanocrystals For Heavy Metal Detection: Theoretical Prediction And Experimental Proof, Jianjun Liao, Fan Yang, Cai-Zhuang Wang, Shiwei Lin

Ames Laboratory Accepted Manuscripts

Tailored design/fabrication of electroanalytical materials with highly-active exposed crystal planes is of great importance for the development of electrochemical sensing. In this work, combining experimental and theoretical efforts, we reported a facile strategy to fabricate TiO2 nanocrystals with tunable electrochemical performance for heavy metal detection. Density functional theory (DFT) calculations indicated that TiO2 (001) facet showed relative larger adsorption energy and lower diffusion energy barrier toward heavy metal ions, which is favorable for obtaining better electrochemical stripping behaviors. Based on this prediction, a series of TiO2 nanocrystals with different ratios of exposed (001) and (101) facets were synthesized. Electrochemical ...


Deformation, Lattice Instability, And Metallization During Solid-Solid Structural Transformations Under General Applied Stress Tensor: Example Of Si I -> Si Ii, Nikolai A. Zarkevich, Hao Chen, Valery I. Levitas, Duane D. Johnson Jan 2018

Deformation, Lattice Instability, And Metallization During Solid-Solid Structural Transformations Under General Applied Stress Tensor: Example Of Si I -> Si Ii, Nikolai A. Zarkevich, Hao Chen, Valery I. Levitas, Duane D. Johnson

Materials Science and Engineering Publications

Density functional theory (DFT) was employed to study the stress-strain behavior, elastic instabilities, and metallization during a solid-solid phase transformation (PT) between semiconducting Si I (cubic A4) and metallic Si II (tetragonal A5 structure) when subjected to a general stress tensor. With normal stresses (σ1, σ2, σ3) acting along ⟨110⟩, ⟨11¯0⟩, and ⟨001⟩, respectively, dictating the simulation cell, we determine combinations of 6 independent stresses that drive a lattice instability for the Si I→Si II PT, and a semiconductor-metal electronic transition. Metallization precedes the structural PT, hence, a stressed Si I can be a metal. Surprisingly, a stress-free ...


Growth And Characterization Of Baznga, Na Hyun Jo, Qisheng Lin, Udhara S. Kaluarachchi, William R. Meier, Soham Manni, Savannah S. Downing, Anna E. Böhmer, Tai Kong, Yang Sun, Valentin Taufour, Cai-Zhuang Wang, Kai-Ming Ho, Sergey L. Bud’Ko, Paul C. Canfield Jan 2017

Growth And Characterization Of Baznga, Na Hyun Jo, Qisheng Lin, Udhara S. Kaluarachchi, William R. Meier, Soham Manni, Savannah S. Downing, Anna E. Böhmer, Tai Kong, Yang Sun, Valentin Taufour, Cai-Zhuang Wang, Kai-Ming Ho, Sergey L. Bud’Ko, Paul C. Canfield

Ames Laboratory Accepted Manuscripts

We report the growth, structure and characterization of BaZnGa, identifying it as the sole known ternary compound in the Ba–Zn–Ga system. Single crystals of BaZnGa can be grown out of excess Ba–Zn and adopt a tI36 structure type. There are three unique Ba sites and three M = Zn/Ga sites. Using DFT calculations we can argue that whereas one of these three M sites is probably solely occupied by Ga, the other two M sites, most likely, have mixed Zn/Ga occupancy. Temperature-dependent resistivity and magnetization measurements suggest that BaZnGa is a poor metal with no electronic ...


Oscillatory Electrostatic Potential On Graphene Induced By Group Iv Element Decoration, Chunyan Du, Liwei Yu, Xiaojie Liu, Lili Liu, Cai-Zhuang Wang Jan 2017

Oscillatory Electrostatic Potential On Graphene Induced By Group Iv Element Decoration, Chunyan Du, Liwei Yu, Xiaojie Liu, Lili Liu, Cai-Zhuang Wang

Ames Laboratory Accepted Manuscripts

The structures and electronic properties of partial C, Si and Ge decorated graphene were investigated by first-principles calculations. The calculations show that the interaction between graphene and the decoration patches is weak and the semiconductor patches act as agents for weak electron doping without much disturbing graphene electronic π-bands. Redistribution of electrons due to the partial decoration causes the electrostatic potential lower in the decorated graphene areas, thus induced an electric field across the boundary between the decorated and non-decorated domains. Such an alternating electric field can change normal stochastic adatom diffusion to biased diffusion, leading to selective mass transport.


Adsorption Of Dysprosium On The Graphite (0001) Surface: Nucleation And Growth At 300 K, Emma J. Kwolek, Huaping Lei, Ann Lii-Rosales, Mark Wallingford, Yinghui Zhou, Cai-Zhuang Wang, Michael C. Tringides, James W. Evans Dec 2016

Adsorption Of Dysprosium On The Graphite (0001) Surface: Nucleation And Growth At 300 K, Emma J. Kwolek, Huaping Lei, Ann Lii-Rosales, Mark Wallingford, Yinghui Zhou, Cai-Zhuang Wang, Michael C. Tringides, James W. Evans

Physics and Astronomy Publications

We have studied nucleation and growth of Dy islands on the basal plane of graphite at 300 K using scanning tunneling microscopy, density functional theory (DFT) in a form that includes van der Waals interactions, and analytic theory. The interaction of atomic Dy with graphite is strong, while the diffusion barrier is small. Experiment shows that at 300 K, the density of nucleated islands is close to the value predicted for homogeneous nucleation, using critical nucleus size of 1 and the DFT-derived diffusion barrier. Homogeneous nucleation is also supported by the monomodal shape of the island size distributions. Comparison with ...


Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, Da-Jiang Liu Oct 2016

Comparison Of S-Adsorption On (111) And (100) Facets Of Cu Nanoclusters, Jeffrey S. Boschen, Jiyoung Lee, Theresa L. Windus, James W. Evans, Patricia A. Thiel, Da-Jiang Liu

Physics and Astronomy Publications

In order to gain insight into the nature of chemical bonding of sulfur atoms on coinage metal surfaces, we compare the adsorption energy and structural parameters for sulfur at four-fold hollow (4fh) sites on (100) facets and at three-fold hollow (3fh) sites on (111) facets of Cu nanoclusters. Consistent results are obtained from localized atomic orbital and plane-wave based density functional theory using the same functionals. PBE and its hybrid counterpart (PBE0 or HSE06) also give similar results. 4fh sites are preferred over 3fh sites with stronger bonding by ∼0.6 eV for nanocluster sizes above ∼280 atoms. However, for ...


Adsorption And Diffusion Of Ru Adatoms On Ru(0001)-Supported Graphene: Large-Scale First-Principles Calculations, Yong Han, James W. Evans Oct 2015

Adsorption And Diffusion Of Ru Adatoms On Ru(0001)-Supported Graphene: Large-Scale First-Principles Calculations, Yong Han, James W. Evans

Physics and Astronomy Publications

Large-scale first-principles density functional theory calculations are performed to investigate the adsorption and diffusion of Ru adatoms on monolayer graphene (G) supported on Ru(0001). The G sheet exhibits a periodic moiré-cell superstructure due to lattice mismatch. Within a moirécell, there are three distinct regions: fcc, hcp, and mound, in which the C6-ring center is above a fcc site, a hcp site, and a surface Ru atom of Ru(0001), respectively. The adsorption energy of a Ru adatom is evaluated at specific sites in these distinct regions. We find the strongest binding at an adsorption site above a C atom ...


Nudged-Elastic Band Method With Two Climbing Images: Finding Transition States In Complex Energy Landscapes, Nikolai A. Zarkevich, Duane D. Johnson Jan 2015

Nudged-Elastic Band Method With Two Climbing Images: Finding Transition States In Complex Energy Landscapes, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. However, improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but also guarantees, by construction, that the climbing images approach it from the opposite sides along ...


Magneto-Structural Transformations Via A Solid-State Nudged Elastic Band Method: Application To Iron Under Pressure, Nikolai A. Zarkevich, Duane D. Johnson Jan 2015

Magneto-Structural Transformations Via A Solid-State Nudged Elastic Band Method: Application To Iron Under Pressure, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter, in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volumecollapse during the pressure-induced transformation in iron—from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface ...


Anomalous Magneto-Structural Behavior Of Mnbi Explained: A Path Towards An Improved Permanent Magnet, Nikolai A. Zarkevich, Linlin Wang, Duane D. Johnson Jan 2014

Anomalous Magneto-Structural Behavior Of Mnbi Explained: A Path Towards An Improved Permanent Magnet, Nikolai A. Zarkevich, Linlin Wang, Duane D. Johnson

Ames Laboratory Publications

Low-temperature MnBi (hexagonal NiAs phase) exhibits anomalies in the lattice constants (a, c) and bulk elastic modulus (B) below 100 K, spin reorientation and magnetic susceptibilitymaximum near 90 K, and, importantly for high-temperature magnetic applications, an increasingcoercivity (unique to MnBi) above 180  K. We calculate the total energy and magneto-anisotropyenergy (MAE) versus (a, c) using DFT+U methods. We reproduce and explain all the above anomalies. We predict that coercivity and MAE increase due to increasing a, suggesting means to improve MnBi permanent magnets.


Site-Preference And Valency For Rare-Earth Sites In (R-Ce)2fe14b Magnets, Aftab Alam, Mahmud Khan, R. William Mccallum, Duane D. Johnson Jan 2013

Site-Preference And Valency For Rare-Earth Sites In (R-Ce)2fe14b Magnets, Aftab Alam, Mahmud Khan, R. William Mccallum, Duane D. Johnson

Ames Laboratory Publications

Rare-earth (R) permanent magnets of R2Fe14B have technological importance due to their high energy products, and they have two R-sites (Wyckoff 4f and 4g, with four-fold multiplicity) that affect chemistry and valence. Designing magnetic behavior and stability via alloying is technologically relevant to reduce critical (expensive) R-content while retaining key properties;cerium, an abundant (cheap) R-element, offers this potential. We calculate magnetic propertiesand Ce site preference in ( R1−xCex) 2Fe14B [R = La,Nd] using density functional theory (DFT)methods—including a DFT + U scheme to treat localized 4f-electrons. Fe moments compare well ...


Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson Jan 2013

Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson

Ames Laboratory Publications

We exemplify and propose extending the use of genetic programs (GPs) – a genetic algorithm (GA) that evolves computer programs via mechanisms similar to genetics and natural selection – to symbolically regress key functional relationships between materials data, especially from electronic structure. GPs can extract structure–property relations or enable simulations across multiple scales of time and/or length. Uniquely, GP-based regression permits “data discovery” – finding relevant data and/or extracting correlations (data reduction/data mining) – in contrast to searching for what you know, or you think you know (intuition). First, catalysis-related materials correlations are discussed, where simple electronic-structure-based rules are revealed ...


Magnetostriction, Elasticity, And D03 Phase Stability In Fe–Ga And Fe–Ga–Ge Alloys, G. Petculescu, K. L. Ledet, Mianliang Huang, Thomas A. Lograsso, Y. N. Zhang, R. Q. Wu, M. Wun-Fogle, J. B. Restorff, A. E. Clark, K. B. Hathaway Mar 2011

Magnetostriction, Elasticity, And D03 Phase Stability In Fe–Ga And Fe–Ga–Ge Alloys, G. Petculescu, K. L. Ledet, Mianliang Huang, Thomas A. Lograsso, Y. N. Zhang, R. Q. Wu, M. Wun-Fogle, J. B. Restorff, A. E. Clark, K. B. Hathaway

Ames Laboratory Conference Papers, Posters, and Presentations

The contrast between the saturation tetragonal magnetostriction, λγ,2 = (3/2)λ100, of Fe1−xGax and Fe1−yGey, at compositions where both alloys exhibit D03 cubic symmetry (second peak region), was investigated. This region corresponds to x = 28 at. % Ga and y = 18 at. % Ge or, in terms of e/a = 2 x + 3 y + 1, to an e/a value of ∼1.55 for each of the alloys. Single crystal, slow-cooled, ternary Fe1−xy GaxGey alloys with e/a ∼1.55 and gradually increasing y ...


Low-Temperature Adsorption Of H2s On Ag(111), Selena M. Russell, Da-Jiang Liu, Maki Kawai, Yousoo Kim, Patricia A. Thiel Jan 2010

Low-Temperature Adsorption Of H2s On Ag(111), Selena M. Russell, Da-Jiang Liu, Maki Kawai, Yousoo Kim, Patricia A. Thiel

Chemistry Publications

H2S forms a rich variety of structures on Ag(111) at low temperature and submonolayer coverage. The molecules decorate step edges, exist as isolated entities on terraces, and aggregate into clusters and islands, under various conditions. One type of island exhibits a (×)R25.3° unit cell. Typically, molecules in the clusters and islands are separated by about 0.4 nm, the same as the S–S separation in crystalline H2S. Density functional theory indicates that hydrogen-bonded clusters contain two types of molecules. One is very similar to an isolated adsorbed H2S molecule, with both ...


Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson Jan 2001

Unbiased Density Functional Solutions Of Freezing In Binary Mixtures Of Hard Or Soft Spheres, M. Valera, R. F. Bielby, F. J. Pinksi, Duane D. Johnson

Duane D. Johnson

various size ratios, σ2/σ1, using density functional theory. The Grand Potential is minimized using an unbiased, discrete, real-space mesh that does not constrain the shape of the density, and, in many cases, leads to solutions qualitatively different from those using Gaussians and plane-waves. Besides the usual face-centered-cubic solid-solution phase for σ2/σ1≈1.0, we find a sublattice-melt phase for σ2/σ1=0.85–0.5 (where the small-sphere density is nonlocalized and multi-peaked) and the NaCl phase for σ2/σ1=0.45–0.35 (when the small-sphere density again sharpens). For a range of size ratios of soft ...