59 citations · 271 across the 18 of their papers we have counts for
18 papers
Effective particle size governs structure and dynamics in rough hard-particle fluids
Nanqing Xiao, Zhen Zhang, Walter Kob +1
We numerically investigate how particle surface roughness affects the static and dynamic properties of a hard-particle fluid across a wide range of densities, rho. These simulation…
Nanoindentation-induced evolution of atomic-level properties in silicate glass: Insights from molecular dynamics simulations
Linfeng Ding, Ranran Lu, Lianjun Wang +3
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of g…
Intermediate-range order governs dynamics in dense colloidal liquids
Navneet Singh, Zhen Zhang, A. K. Sood +2
The conventional wisdom is that liquids are completely disordered and lack non-trivial structure beyond nearest-neighbor distances. Recent observations have upended this view and d…
Intrinsic shear transformations in metallic glasses
Zhen Zhang, Jun Ding, Evan Ma
Plastic flow in amorphous solids is known to be carried by localized shear transformations (STs) which have been proposed to preferentially initiate from some defect units in the s…
Origin of the non-linear elastic behavior of silicate glasses
Zhen Zhang, Simona Ispas, Walter Kob
For small tension the response of a solid to an applied stress is given by Hooke's law. Outside this linear regime the relation between stress and strain is no longer universal and…
Connecting packing efficiency of binary hard sphere systems to their intermediate range structure
Houfei Yuan, Zhen Zhang, Walter Kob +1
Using computed x-ray tomography we determine the three dimensional (3d) structure of binary hard sphere mixtures as a function of composition and size ratio of the particles, q. Us…
Effective boundary conditions for dynamic contact angle hysteresis on chemically inhomogeneous surfaces
Zhen Zhang, Xianmin XU
Recent experiments (Guan et al. 2016a,b) showed many interesting phenomena on dynamic contact angle hysteresis while there is still a lack of complete theoretical interpretation. I…
\textit{Ab initio} lattice thermal conductivity of MgSiO across perovskite-postperovskite phase transition
Zhen Zhang, Renata M. Wentzcovitch
Lattice thermal conductivity () of MgSiO postperovskite (MgPPv) under the Earth's lower mantle high pressure-temperature conditions is studied using the phonon quasipa…
First principles study of the surface of silica and sodium silicate glasses
Zhen Zhang, Walter Kob, Simona Ispas
We use \textit{ab initio} molecular dynamics simulations to investigate the properties of the dry surface of pure silica and sodium silicate glasses. The surface layers are defined…
anharmonic thermodynamic properties of cubic CaSiO perovskite
Zhen Zhang, Renata M. Wentzcovitch
We present an study of the thermodynamic properties of cubic CaSiO perovskite (CaPv) over the pressure and temperature range of the Earth's lower mantle. W…
Roughness and scaling properties of oxide glass surfaces at the nanoscale
Zhen Zhang, Simona Ispas, Walter Kob
Using atomistic computer simulations we determine the roughness and topographical features of melt-formed (MS) and fracture surfaces (FS) of oxide glasses. We find that the topogra…
Revealing the three-dimensional structure of liquids using four-point correlation functions
Zhen Zhang, Walter Kob
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechani…
Structure and vibrational properties of sodium silicate glass surfaces
Zhen Zhang, Simona Ispas, Walter Kob
Using molecular dynamics simulations we investigate the dependence of the structural and vibrational properties of the surfaces of sodo-silicate glasses on the sodium content as we…
Thermal Conductivity of CaSiO Perovskite at Lower Mantle Conditions
Zhen Zhang, Dong-Bo Zhang, Kotaro Onga +4
Thermal conductivity () of mantle minerals is a fundamental property in geodynamic modeling. It controls the style of mantle convection and the time scale of the mantle and core…
The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses
Zhen Zhang, Simona Ispas, Walter Kob
We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities…
On the Structure of Liquids: More order than expected
Zhen Zhang, Walter Kob
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechani…
phq: a Fortran code to compute phonon quasiparticle properties and dispersions
Zhen Zhang, Dong-Bo Zhang, Tao Sun +1
We here introduce a Fortran code that computes anharmonic free energy of solids from first-principles based on our phonon quasiparticle approach. In this code, phonon quasiparticle…
Coarse-grained Simulations of Chemical Oscillation in a Lattice Brusselator System
Ting Rao, Zhen Zhang, Zhonghuai Hou +1
Accelerated coarse-graining (CG) algorithms for simulating heterogeneous chemical reactions on surface systems have recently gained much attention. In the present paper, we conside…