A grand canonical genetic algorithm for the prediction of multi-component phase diagrams and testing of empirical potentials

Computational discovery of single-layer III-V materials

(2013) Houlong L. Zhuang et al.   PHYSICAL REVIEW B

Low temperature uniform plastic deformation of metallic glasses during elastic iteration

(2012) Takeshi Fujita et al.   ACTA MATERIALIA

Synthesis of single-component metallic glasses by thermal spray of nanodroplets on amorphous substrates

(2012) Qi An et al.   APPLIED PHYSICS LETTERS

Correlating local structure with inhomogeneous elastic deformation in a metallic glass

(2012) J. Ding et al.   APPLIED PHYSICS LETTERS

New developments in evolutionary structure prediction algorithm USPEX

(2012) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

Locally fluctuating cooling rate as possible reason for non-crystalline plasticity in metallic glasses

(2012) H. Hermann et al.   EPL

Study of structural anisotropy in Cu50Zr45Al5 metallic glass under uniaxial compression by molecular dynamics simulations

(2012) Y. Zhang et al.   INTERMETALLICS

Study of direct relationship between atomic structures and glass forming abilities of Cu100-x Zrx (0≤x≤10) liquids by molecular dynamics simulations

(2012) Y. Zhang et al.   JOURNAL OF APPLIED PHYSICS

Plastic heterogeneity in nanoscale metallic glass

(2012) K. Zhang et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

Ab initiobased empirical potential used to study the mechanical properties of molybdenum

(2012) Hyoungki Park et al.   PHYSICAL REVIEW B

Short-range structural signature of excess specific heat and fragility of metallic-glass-forming supercooled liquids

(2012) Jun Ding et al.   PHYSICAL REVIEW B

Different icosahedra in metallic glasses: Stability and response to shear transformation

(2012) C.C. Wang et al.   SCRIPTA MATERIALIA

Dominant shear bands observed in amorphous ZrCuAl nanowires under simulated compression

(2012) Qiran Xiao et al.   MRS Communications

Local Topologyvs.Atomic-Level Stresses as a Measure of Disorder: Correlating Structural Indicators for Metallic Glasses

(2012) Y.Q. Cheng et al.   Materials Research Letters

Atomic packing symmetry in the metallic liquid and glass states

(2011) X.J. Liu et al.   ACTA MATERIALIA

Identifying duplicate crystal structures: XtalComp, an open-source solution

(2011) David C. Lonie et al.   COMPUTER PHYSICS COMMUNICATIONS

Interpenetrating networks in Zr–Cu–Al and Zr–Cu metallic glasses

(2011) C.C. Wang et al.   INTERMETALLICS

Understanding the relationship between atomic structures and transport properties in (Cu0.5Zr0.5)100−xAlx (≤10) glass forming liquids: Molecular dynamics simulations

(2011) Y. Zhang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Structural properties of ZrxCu90−xAl10 metallic glasses investigated by molecular dynamics simulations

(2011) C.C. Wang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Plasticity in Cu(111)/Cu46Zr54 glass nanolaminates under uniaxial compression

(2011) B. Arman et al.   JOURNAL OF APPLIED PHYSICS

Atomic structure and transport properties of Cu50Zr45Al5 metallic liquids and glasses: Molecular dynamics simulations

(2011) Y. Zhang et al.   JOURNAL OF APPLIED PHYSICS

Al-Cu-Zr (Aluminum-Copper-Zirconium)

(2011) V. Raghavan   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

Computer simulation of the matrix–inclusion interphase in bulk metallic glass based nanocomposites

(2011) V Kokotin et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Pressure-induced structural transitions in europium to 92 GPa

(2011) W. Bi et al.   PHYSICAL REVIEW B

Computationally driven experimental discovery of the CeIr4In compound

(2011) D. J. Fredeman et al.   PHYSICAL REVIEW B

Crystal fingerprint space – a novel paradigm for studying crystal-structure sets

(2010) Mario Valle et al.   ACTA CRYSTALLOGRAPHICA SECTION A

How to predict very large and complex crystal structures

(2010) Andriy O. Lyakhov et al.   COMPUTER PHYSICS COMMUNICATIONS

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

(2010) David C. Lonie et al.   COMPUTER PHYSICS COMMUNICATIONS

Mechanical failure and glass transition in metallic glasses

(2010) T. Egami   JOURNAL OF ALLOYS AND COMPOUNDS

Crystal structure prediction using the minima hopping method

(2010) Maximilian Amsler et al.   JOURNAL OF CHEMICAL PHYSICS

An evolutionary algorithm for the prediction of crystal structures

(2010) Alessandro Fadda et al.   PHYSICAL REVIEW B

Coupling between chemical and dynamic heterogeneities in a multicomponent bulk metallic glass

(2010) T. Fujita et al.   PHYSICAL REVIEW B

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang et al.   PHYSICAL REVIEW B

Structural processes that initiate shear localization in metallic glass

(2009) A.J. Cao et al.   ACTA MATERIALIA

Configurational dependence of elastic modulus of metallic glass

(2009) Y. Q. Cheng et al.   PHYSICAL REVIEW B

Possible pitfalls in theoretical determination of ground-state crystal structures: The case of platinum nitride

(2009) Xiuwen Zhang et al.   PHYSICAL REVIEW B

Predicting stable stoichiometries of compounds via evolutionary global space-group optimization

(2009) Giancarlo Trimarchi et al.   PHYSICAL REVIEW B

Atomic Level Structure in Multicomponent Bulk Metallic Glass

(2009) Y. Q. Cheng et al.   PHYSICAL REVIEW LETTERS

Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys

(2008) Ji Feng et al.   NATURE

Structures and superconducting properties of the high-pressure IV and V phases of calcium from first principles

(2008) Yansun Yao et al.   PHYSICAL REVIEW B

Metastable high-pressure single-bonded phases of nitrogen predicted via genetic algorithm

(2008) Yansun Yao et al.   PHYSICAL REVIEW B

Improved real-space genetic algorithm for crystal structure and polymorph prediction

(2008) N. L. Abraham et al.   PHYSICAL REVIEW B

Classical potential describes martensitic phase transformations between theα,β, andωtitanium phases

(2008) R. G. Hennig et al.   PHYSICAL REVIEW B