In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial compressive and tensile strain on the electronic properties of the trilayer heterostructures. In our study, it is found that, under relaxed condition all the trilayer heterostructures at different stacking configurations show semiconducting nature. The nature of the bandgap however depends on the inserted TMDC monolayer between the top and bottom MoS2 layers and their stacking configurations. Like bilayer heterostructures, trilayer structures also show semiconducting to metal transition under the application of tensile strain. With increased tensile strain the conduction band minima shifts to K point in the brillouin zone and lowering of electron effective mass at conduction band minima is observed. The study on the projected density of states reveal that, the conduction band minima is mostly contributed by the MoS2 layers and states at the valance band maxima are contributed by the middle TMDC monolayer.
{"title":"Electronic Properties of MoS2/MX2/MoS2 Trilayer Heterostructures: A First Principle Study","authors":"Kanak Datta, Q. Khosru","doi":"10.1149/2.0011611jss","DOIUrl":"https://doi.org/10.1149/2.0011611jss","url":null,"abstract":"In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial compressive and tensile strain on the electronic properties of the trilayer heterostructures. In our study, it is found that, under relaxed condition all the trilayer heterostructures at different stacking configurations show semiconducting nature. The nature of the bandgap however depends on the inserted TMDC monolayer between the top and bottom MoS2 layers and their stacking configurations. Like bilayer heterostructures, trilayer structures also show semiconducting to metal transition under the application of tensile strain. With increased tensile strain the conduction band minima shifts to K point in the brillouin zone and lowering of electron effective mass at conduction band minima is observed. The study on the projected density of states reveal that, the conduction band minima is mostly contributed by the MoS2 layers and states at the valance band maxima are contributed by the middle TMDC monolayer.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85441906","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The flow inside a fluid damper where a piston reciprocates sinusoidally inside an outer casing containing high-viscosity silicone oil is simulated using a Finite Volume method, at various excitation frequencies. The oil is modelled by the Carreau-Yasuda (CY) and Phan-Thien & Tanner (PTT) constitutive equations. Both models account for shear-thinning but only the PTT model accounts for elasticity. The CY and other generalised Newtonian models have been previously used in theoretical studies of fluid dampers, but the present study is the first to perform full two-dimensional (axisymmetric) simulations employing a viscoelastic constitutive equation. It is found that the CY and PTT predictions are similar when the excitation frequency is low, but at medium and higher frequencies the CY model fails to describe important phenomena that are predicted by the PTT model and observed in experimental studies found in the literature, such as the hysteresis of the force-displacement and force-velocity loops. Elastic effects are quantified by applying a decomposition of the damper force into elastic and viscous components, inspired from LAOS (Large Amplitude Oscillatory Shear) theory. The CY model also overestimates the damper force relative to the PTT, because it underpredicts the flow development length inside the piston-cylinder gap. It is thus concluded that (a) fluid elasticity must be accounted for and (b) theoretical approaches that rely on the assumption of one-dimensional flow in the piston-cylinder gap are of limited accuracy, even if they account for fluid viscoelasticity. The consequences of using lower-viscosity silicone oil are also briefly examined.
{"title":"Theoretical study of the flow in a fluid damper containing high viscosity silicone oil: effects of shear-thinning and viscoelasticity","authors":"A. Syrakos, Y. Dimakopoulos, J. Tsamopoulos","doi":"10.1063/1.5011755","DOIUrl":"https://doi.org/10.1063/1.5011755","url":null,"abstract":"The flow inside a fluid damper where a piston reciprocates sinusoidally inside an outer casing containing high-viscosity silicone oil is simulated using a Finite Volume method, at various excitation frequencies. The oil is modelled by the Carreau-Yasuda (CY) and Phan-Thien & Tanner (PTT) constitutive equations. Both models account for shear-thinning but only the PTT model accounts for elasticity. The CY and other generalised Newtonian models have been previously used in theoretical studies of fluid dampers, but the present study is the first to perform full two-dimensional (axisymmetric) simulations employing a viscoelastic constitutive equation. It is found that the CY and PTT predictions are similar when the excitation frequency is low, but at medium and higher frequencies the CY model fails to describe important phenomena that are predicted by the PTT model and observed in experimental studies found in the literature, such as the hysteresis of the force-displacement and force-velocity loops. Elastic effects are quantified by applying a decomposition of the damper force into elastic and viscous components, inspired from LAOS (Large Amplitude Oscillatory Shear) theory. The CY model also overestimates the damper force relative to the PTT, because it underpredicts the flow development length inside the piston-cylinder gap. It is thus concluded that (a) fluid elasticity must be accounted for and (b) theoretical approaches that rely on the assumption of one-dimensional flow in the piston-cylinder gap are of limited accuracy, even if they account for fluid viscoelasticity. The consequences of using lower-viscosity silicone oil are also briefly examined.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77561011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
S. Chatzidakis, Zhengzhi Liu, J. Hayward, J. Scaglione
This work presents a generalized muon trajectory estimation (GMTE) algorithm to estimate the path of a muon in either uniform or nonuniform media. The use of cosmic ray muons in nuclear nonproliferation and safeguards verification applications has recently gained attention due to the nonintrusive and passive nature of the inspection, penetrating capabilities, as well as recent advances in detectors that measure position and direction of the individual muons before and after traversing the imaged object. However, muon image reconstruction techniques are limited in resolution due to low muon flux and the effects of multiple Coulomb scattering (MCS). Current reconstruction algorithms rely on overly simple assumptions for muon path estimation through the imaged object. For robust muon tomography, efficient and flexible physics based algorithms are needed to model the MCS process and accurately estimate the most probable trajectory of a muon as it traverses an object. In the present work, the use of a Bayesian framework and a Gaussian approximation of MCS are explored for estimation of the most likely path of a cosmic ray muon traversing uniform or nonuniform media and undergoing MCS. The algorithm's precision is compared to Monte Carlo simulated muon trajectories. It was found that the algorithm is expected to be able to predict muon tracks to less than 1.5 mm RMS for 0.5 GeV muons and 0.25 mm RMS for 3 GeV muons, a 50 percent improvement compared to SLP and 15 percent improvement when compared to PoCA. Further, a 30 percent increase in useful muon flux was observed relative to PoCA. Muon track prediction improved for higher muon energies or smaller penetration depth where energy loss is not significant. The effect of energy loss due to ionization is investigated, and a linear energy loss relation that is easy to use is proposed.
本文提出了一种广义μ子轨迹估计(GMTE)算法，用于估计均匀或非均匀介质中μ子的路径。宇宙射线μ子在核不扩散和保障核查应用中的使用最近引起了人们的注意，这是由于检查的非侵入性和被动性质，穿透能力，以及最近在探测器方面取得的进展，这些探测器可以在穿过成像物体之前和之后测量单个μ子的位置和方向。然而，由于低介子通量和多重库仑散射(MCS)的影响，μ子图像重建技术在分辨率上受到限制。目前的重建算法依赖于过于简单的假设，通过成像对象进行μ子路径估计。为了实现健壮的μ子层析成像，需要高效灵活的基于物理的算法来模拟MCS过程，并准确估计μ子穿过物体时最可能的轨迹。在目前的工作中，利用贝叶斯框架和高斯近似的MCS进行了探索，以估计宇宙射线介子穿过均匀或非均匀介质并经历MCS的最可能路径。将该算法的精度与蒙特卡罗模拟的μ子轨迹进行了比较。研究发现，该算法预计能够预测0.5 GeV μ子的μ子轨迹小于1.5 mm RMS, 3 GeV μ子的μ子轨迹小于0.25 mm RMS，与SLP相比提高50%，与PoCA相比提高15%。此外，观测到相对于PoCA有用μ子通量增加了30%。在能量损失不显著的情况下，较高的介子能量或较小的介子穿透深度改善了介子轨迹预测。研究了电离能损失的影响，提出了一个易于使用的线性能量损失关系式。
{"title":"A Generalized Muon Trajectory Estimation Algorithm with Energy Loss for Application to Muon Tomography","authors":"S. Chatzidakis, Zhengzhi Liu, J. Hayward, J. Scaglione","doi":"10.1063/1.5024671","DOIUrl":"https://doi.org/10.1063/1.5024671","url":null,"abstract":"This work presents a generalized muon trajectory estimation (GMTE) algorithm to estimate the path of a muon in either uniform or nonuniform media. The use of cosmic ray muons in nuclear nonproliferation and safeguards verification applications has recently gained attention due to the nonintrusive and passive nature of the inspection, penetrating capabilities, as well as recent advances in detectors that measure position and direction of the individual muons before and after traversing the imaged object. However, muon image reconstruction techniques are limited in resolution due to low muon flux and the effects of multiple Coulomb scattering (MCS). Current reconstruction algorithms rely on overly simple assumptions for muon path estimation through the imaged object. For robust muon tomography, efficient and flexible physics based algorithms are needed to model the MCS process and accurately estimate the most probable trajectory of a muon as it traverses an object. In the present work, the use of a Bayesian framework and a Gaussian approximation of MCS are explored for estimation of the most likely path of a cosmic ray muon traversing uniform or nonuniform media and undergoing MCS. The algorithm's precision is compared to Monte Carlo simulated muon trajectories. It was found that the algorithm is expected to be able to predict muon tracks to less than 1.5 mm RMS for 0.5 GeV muons and 0.25 mm RMS for 3 GeV muons, a 50 percent improvement compared to SLP and 15 percent improvement when compared to PoCA. Further, a 30 percent increase in useful muon flux was observed relative to PoCA. Muon track prediction improved for higher muon energies or smaller penetration depth where energy loss is not significant. The effect of energy loss due to ionization is investigated, and a linear energy loss relation that is easy to use is proposed.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2018-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85166932","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Marise J. E. Westbroek, P. King, D. Vvedensky, S. Durr
We give an introduction to the calculation of path integrals on a lattice, with the quantum harmonic oscillator as an example. In addition to providing an explicit computational setup and corresponding pseudocode, we pay particular attention to the existence of autocorrelations and the calculation of reliable errors. The over-relaxation technique is presented as a way to counter strong autocorrelations. The simulation methods can be extended to compute observables for path integrals in other settings.
{"title":"User's guide to Monte Carlo methods for evaluating path integrals","authors":"Marise J. E. Westbroek, P. King, D. Vvedensky, S. Durr","doi":"10.1119/1.5024926","DOIUrl":"https://doi.org/10.1119/1.5024926","url":null,"abstract":"We give an introduction to the calculation of path integrals on a lattice, with the quantum harmonic oscillator as an example. In addition to providing an explicit computational setup and corresponding pseudocode, we pay particular attention to the existence of autocorrelations and the calculation of reliable errors. The over-relaxation technique is presented as a way to counter strong autocorrelations. The simulation methods can be extended to compute observables for path integrals in other settings.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-12-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86756640","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-12-15DOI: 10.1103/PhysRevB.97.165132
P. Motamarri, V. Gavini
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point $textbf{x}$. These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in single framework, and employs a local variational real-space formulation of Kohn-Sham DFT expressed in terms of the non-orthogonal wavefunctions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite-differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique (P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127).
我们导出了Kohn-Sham密度泛函理论中构型力的表达式，它对应于作为Kohn-Sham能量泛函关于物质点位置的导数计算的广义变分力$textbf{x}$。这些由Kohn-Sham能量泛函的内部变化产生的构型力为计算原子力以及用于几何优化的应力张量提供了一个统一的框架。重要的是，由于公式的变分性质，这些构形力固有地解释了普拉伊修正。在这项工作中提出的公式在单一框架中处理伪势和全电子计算，并采用局部变分的Kohn-Sham DFT的实空间公式，该公式用非正交波函数表示，适用于降阶标度技术。我们在使用高阶有限元离散化进行的基准全电子和伪势计算中证明了所提出的构形力方法的准确性和性能。为此，我们研究了各种材料系统计算力和应力的有限元离散化的收敛速度，并进一步验证了有限差分能量的准确性。在适用的情况下，我们还将力和应力与采用平面波基(伪势计算)和高斯基(全电子计算)的Kohn-Sham DFT计算得到的力和应力进行了比较。最后，我们验证了在包含666个原子的金属铝纳米团簇和包含902个原子的烷烃链的大型材料系统上的力的准确性，其中使用降阶缩放子空间投影技术计算了Kohn-Sham电子基态(P. Motamarri和V. Gavini, Phys)。Rev. B 90,115127)。
{"title":"Configurational forces in electronic structure calculations using Kohn-Sham density functional theory","authors":"P. Motamarri, V. Gavini","doi":"10.1103/PhysRevB.97.165132","DOIUrl":"https://doi.org/10.1103/PhysRevB.97.165132","url":null,"abstract":"We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point $textbf{x}$. These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in single framework, and employs a local variational real-space formulation of Kohn-Sham DFT expressed in terms of the non-orthogonal wavefunctions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite-differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique (P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127).","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74297054","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A combination of a steady-state preserving operator splitting method and a semi-implicit integration scheme is proposed for efficient time stepping in simulations of unsteady reacting flows, such as turbulent flames, using detailed chemical kinetic mechanisms. The operator splitting is based on the Simpler balanced splitting method, which is constructed with improved stability properties and reduced computational cost. The method is shown to be capable of stable and accurate prediction of ignition and extinction for reaction-diffusion systems near critical conditions. The ROK4E scheme is designed for semi-implicit integration of spatially independent chemically reacting systems. Being a Rosenbrock-Krylov method, ROK4E utilizes the low-rank approximation of the Jacobian to reduce the cost for integrating the system of ODEs that have relative few stiff components. The efficiency of the scheme is further improved via the careful choice of coefficients to require three right-hand-side evaluations over four stages. Combing these two methods, efficient calculation is achieved for large-scale parallel simulations of turbulent flames.
{"title":"Efficient time stepping for reactive turbulent simulations with stiff chemistry","authors":"Hao Wu, P. Ma, M. Ihme","doi":"10.2514/6.2018-1672","DOIUrl":"https://doi.org/10.2514/6.2018-1672","url":null,"abstract":"A combination of a steady-state preserving operator splitting method and a semi-implicit integration scheme is proposed for efficient time stepping in simulations of unsteady reacting flows, such as turbulent flames, using detailed chemical kinetic mechanisms. The operator splitting is based on the Simpler balanced splitting method, which is constructed with improved stability properties and reduced computational cost. The method is shown to be capable of stable and accurate prediction of ignition and extinction for reaction-diffusion systems near critical conditions. The ROK4E scheme is designed for semi-implicit integration of spatially independent chemically reacting systems. Being a Rosenbrock-Krylov method, ROK4E utilizes the low-rank approximation of the Jacobian to reduce the cost for integrating the system of ODEs that have relative few stiff components. The efficiency of the scheme is further improved via the careful choice of coefficients to require three right-hand-side evaluations over four stages. Combing these two methods, efficient calculation is achieved for large-scale parallel simulations of turbulent flames.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75896537","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-12-02DOI: 10.1103/PHYSREVB.96.220301
Lei Feng, T. Shiga, Haoxue Han, S. Ju, Y. Kosevich, J. Shiomi
We report an unambiguous phonon resonance effect originating from germanium nanoparticles embedded in silicon matrix. Our approach features the combination of phonon wave-packet method with atomistic dynamics and finite element method rooted in continuum theory. We find that multimodal phonon resonance, caused by destructive interference of coherent lattice waves propagating through and around the nanoparticle, gives rise to sharp and significant transmittance dips, blocking the lower-end frequency range of phonon transport that is hardly diminished by other nanostructures. The resonance is sensitive to the phonon coherent length, where the finiteness of the wave packet width weakens the transmittance dip even when coherent length is longer than the particle diameter. Further strengthening of transmittance dips are possible by arraying multiple nanoparticles that gives rise to the collective vibrational mode. Finally, it is demonstrated that these resonance effects can significantly reduce thermal conductance in the lower-end frequency range.
{"title":"Phonon-interference resonance effects in nanoparticles embedded in a matrix","authors":"Lei Feng, T. Shiga, Haoxue Han, S. Ju, Y. Kosevich, J. Shiomi","doi":"10.1103/PHYSREVB.96.220301","DOIUrl":"https://doi.org/10.1103/PHYSREVB.96.220301","url":null,"abstract":"We report an unambiguous phonon resonance effect originating from germanium nanoparticles embedded in silicon matrix. Our approach features the combination of phonon wave-packet method with atomistic dynamics and finite element method rooted in continuum theory. We find that multimodal phonon resonance, caused by destructive interference of coherent lattice waves propagating through and around the nanoparticle, gives rise to sharp and significant transmittance dips, blocking the lower-end frequency range of phonon transport that is hardly diminished by other nanostructures. The resonance is sensitive to the phonon coherent length, where the finiteness of the wave packet width weakens the transmittance dip even when coherent length is longer than the particle diameter. Further strengthening of transmittance dips are possible by arraying multiple nanoparticles that gives rise to the collective vibrational mode. Finally, it is demonstrated that these resonance effects can significantly reduce thermal conductance in the lower-end frequency range.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90912320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
E. Ioannou, Stefan Schoch, N. Nikiforakis, L. Michael
We present a numerical study of detonation propagation in unconfined explosive charges shaped as an annular arc (rib). Steady detonation in a straight charge propagates at constant speed but when it enters an annular section, it goes through a transition phase and eventually reaches a new steady state of constant angular velocity. This study examines the speed of the detonation wave along the annular charge during the transition phase and at steady state, as well as its dependence on the dimensions of the annulus. The system is modeled using a recently proposed diffuse-interface formulation which allows for the representation of a two-phase explosive and of an additional inert material. The explosive considered is the polymer-bonded TATB-based LX-17 and is modeled using two JWL equations of state and the Ignition and Growth reaction rate law. Results show that steady state speeds are in good agreement with experiment. In the transition phase, the evolution of outer detonation speed deviates from the exponential bounded growth function suggested by previous studies. We propose a new description of the transition phase which consists of two regimes. The first is caused by local effects at the outer edge of the annulus and leads to a dependence of outer detonation speed on angular position along the arc. The second regime is induced by effects originating from the inner edge of the annular charge and leads to the deceleration of the outer detonation until steady state is reached. The study concludes with a parametric study where the dependence of the steady state and the transition phase on the dimensions of the annulus is investigated.
{"title":"Detonation propagation in annular arcs of condensed phase explosives","authors":"E. Ioannou, Stefan Schoch, N. Nikiforakis, L. Michael","doi":"10.1063/1.4996995","DOIUrl":"https://doi.org/10.1063/1.4996995","url":null,"abstract":"We present a numerical study of detonation propagation in unconfined explosive charges shaped as an annular arc (rib). Steady detonation in a straight charge propagates at constant speed but when it enters an annular section, it goes through a transition phase and eventually reaches a new steady state of constant angular velocity. This study examines the speed of the detonation wave along the annular charge during the transition phase and at steady state, as well as its dependence on the dimensions of the annulus. The system is modeled using a recently proposed diffuse-interface formulation which allows for the representation of a two-phase explosive and of an additional inert material. The explosive considered is the polymer-bonded TATB-based LX-17 and is modeled using two JWL equations of state and the Ignition and Growth reaction rate law. Results show that steady state speeds are in good agreement with experiment. In the transition phase, the evolution of outer detonation speed deviates from the exponential bounded growth function suggested by previous studies. We propose a new description of the transition phase which consists of two regimes. The first is caused by local effects at the outer edge of the annulus and leads to a dependence of outer detonation speed on angular position along the arc. The second regime is induced by effects originating from the inner edge of the annular charge and leads to the deceleration of the outer detonation until steady state is reached. The study concludes with a parametric study where the dependence of the steady state and the transition phase on the dimensions of the annulus is investigated.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-10-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91080637","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We report the first principle investigations on the structural, electronic, magnetic and ferroelectric properties of a Pb free double perovskite multiferroic Bi2NiTiO6 using density functional theory within the general gradient approximation (GGA) and GGA+U method. Our results show that Bi2NiTiO6 will be an insulator with G-type magnetic ordering in its ground state with Ni2+ in a high spin state and a spin moment of 1.74mu_B. The paraelectric phase stabilizes in nonmagnetic state with Ni2+ in low spin configuration showing that spin state transition plays an important role in strong magnetoelectric coupling in Bi2NiTiO6. The bonding characteristics of the constituents are analyzed with the help of partial density of states and Born effective charges. The presence of Ti ions at Ni sites suppresses the disproportionation observed in case of BiNiO3 and results in a noncentrosymmetric crystal structure. The coexistence of Bi 6s lone pair and Ti4+ d0 ions which brings covalency produces a polarization of 32 muCcm-2.
{"title":"Theoretical investigation of the magnetoelectric properties of Bi 2 NiTiO 6","authors":"L. Patra, P. Ravindran","doi":"10.1063/1.5029124","DOIUrl":"https://doi.org/10.1063/1.5029124","url":null,"abstract":"We report the first principle investigations on the structural, electronic, magnetic and ferroelectric properties of a Pb free double perovskite multiferroic Bi2NiTiO6 using density functional theory within the general gradient approximation (GGA) and GGA+U method. Our results show that Bi2NiTiO6 will be an insulator with G-type magnetic ordering in its ground state with Ni2+ in a high spin state and a spin moment of 1.74mu_B. The paraelectric phase stabilizes in nonmagnetic state with Ni2+ in low spin configuration showing that spin state transition plays an important role in strong magnetoelectric coupling in Bi2NiTiO6. The bonding characteristics of the constituents are analyzed with the help of partial density of states and Born effective charges. The presence of Ti ions at Ni sites suppresses the disproportionation observed in case of BiNiO3 and results in a noncentrosymmetric crystal structure. The coexistence of Bi 6s lone pair and Ti4+ d0 ions which brings covalency produces a polarization of 32 muCcm-2.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"90318991","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2017-09-13DOI: 10.1142/9789813232105_0006
M. Weigel
Applications that require substantial computational resources today cannot avoid the use of heavily parallel machines. Embracing the opportunities of parallel computing and especially the possibilities provided by a new generation of massively parallel accelerator devices such as GPUs, Intel's Xeon Phi or even FPGAs enables applications and studies that are inaccessible to serial programs. Here we outline the opportunities and challenges of massively parallel computing for Monte Carlo simulations in statistical physics, with a focus on the simulation of systems exhibiting phase transitions and critical phenomena. This covers a range of canonical ensemble Markov chain techniques as well as generalized ensembles such as multicanonical simulations and population annealing. While the examples discussed are for simulations of spin systems, many of the methods are more general and moderate modifications allow them to be applied to other lattice and off-lattice problems including polymers and particle systems. We discuss important algorithmic requirements for such highly parallel simulations, such as the challenges of random-number generation for such cases, and outline a number of general design principles for parallel Monte Carlo codes to perform well.
{"title":"Monte Carlo methods for massively parallel computers","authors":"M. Weigel","doi":"10.1142/9789813232105_0006","DOIUrl":"https://doi.org/10.1142/9789813232105_0006","url":null,"abstract":"Applications that require substantial computational resources today cannot avoid the use of heavily parallel machines. Embracing the opportunities of parallel computing and especially the possibilities provided by a new generation of massively parallel accelerator devices such as GPUs, Intel's Xeon Phi or even FPGAs enables applications and studies that are inaccessible to serial programs. Here we outline the opportunities and challenges of massively parallel computing for Monte Carlo simulations in statistical physics, with a focus on the simulation of systems exhibiting phase transitions and critical phenomena. This covers a range of canonical ensemble Markov chain techniques as well as generalized ensembles such as multicanonical simulations and population annealing. While the examples discussed are for simulations of spin systems, many of the methods are more general and moderate modifications allow them to be applied to other lattice and off-lattice problems including polymers and particle systems. We discuss important algorithmic requirements for such highly parallel simulations, such as the challenges of random-number generation for such cases, and outline a number of general design principles for parallel Monte Carlo codes to perform well.","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2017-09-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88941972","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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