Latest Articles of npj Computational Materials


Improved phase field model of dislocation intersections 10.1038/s41524-018-0075-x 2018-04-11 Revealing the long-range elastic interaction and short-range core reaction between intersecting dislocations is crucial to the understanding of dislocation-based strain hardening mechanisms in crystalline solids. Phase field model has shown great potential in...
Spatial correlation of elastic heterogeneity tunes the deformation behavior of metallic glasses 10.1038/s41524-018-0077-8 2018-04-06 Metallic glasses (MGs) possess remarkably high strength but often display only minimal tensile ductility due to the formation of catastrophic shear bands. Purposely enhancing the inherent heterogeneity to promote distributed flow offers new possibilities in i...
Computational discovery of p-type transparent oxide semiconductors using hydrogen descriptor 10.1038/s41524-018-0073-z 2018-04-03 The ultimate transparent electronic devices require complementary and symmetrical pairs of n-type and p-type transparent semiconductors. While several n-type transparent oxide semiconductors like InGaZnO and ZnO are available and being used in consumer electr...
Statistical variances of diffusional properties from ab initio molecular dynamics simulations 10.1038/s41524-018-0074-y 2018-04-03 Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion mechanisms and in quantifying diffusional properties of materials. However, AIMD simulations are often limited to a few hundred atoms and a short, sub-nanosecond physical ...
Design of high-strength refractory complex solid-solution alloys 10.1038/s41524-018-0072-0 2018-03-28 Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly ...
Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries 10.1038/s41524-018-0064-0 2018-03-26 A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li+ transport and blocks electrons in order to prevent further electrolyte decomposition and ensure c...
Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials 10.1038/s41524-018-0071-1 2018-03-22 In the last decade the ns2 cations (e.g., Pb2+ and Sn2+)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibit unprece...
Automated generation and ensemble-learned matching of X-ray absorption spectra 10.1038/s41524-018-0067-x 2018-03-20 X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliab...
An effective method to screen sodium-based layered materials for sodium ion batteries 10.1038/s41524-018-0070-2 2018-03-20 Due to the high cost and insufficient resource of lithium, sodium-ion batteries are widely investigated for large-scale applications. Typically, insertion-type materials possess better cyclic stability than alloy-type and conversion-type ones. Therefore, in t...
Insight into point defects and impurities in titanium from first principles 10.1038/s41524-018-0068-9 2018-03-16 Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength, density, and corrosion resistance. Decades of mostly experimental research has led to a large body of knowledge of the processing-microstruc...

Improved phase field model of dislocation intersections

10.1038/s41524-018-0075-x

2018-04-11

Revealing the long-range elastic interaction and short-range core reaction between intersecting dislocations is crucial to the understanding of dislocation-based strain hardening mechanisms in crystalline solids. Phase field model has shown great potential in...

Spatial correlation of elastic heterogeneity tunes the deformation behavior of metallic glasses

10.1038/s41524-018-0077-8

2018-04-06

Metallic glasses (MGs) possess remarkably high strength but often display only minimal tensile ductility due to the formation of catastrophic shear bands. Purposely enhancing the inherent heterogeneity to promote distributed flow offers new possibilities in i...

Computational discovery of p-type transparent oxide semiconductors using hydrogen descriptor

10.1038/s41524-018-0073-z

2018-04-03

The ultimate transparent electronic devices require complementary and symmetrical pairs of n-type and p-type transparent semiconductors. While several n-type transparent oxide semiconductors like InGaZnO and ZnO are available and being used in consumer electr...

Statistical variances of diffusional properties from ab initio molecular dynamics simulations

10.1038/s41524-018-0074-y

2018-04-03

Ab initio molecular dynamics (AIMD) simulation is widely employed in studying diffusion mechanisms and in quantifying diffusional properties of materials. However, AIMD simulations are often limited to a few hundred atoms and a short, sub-nanosecond physical ...

Design of high-strength refractory complex solid-solution alloys

10.1038/s41524-018-0072-0

2018-03-28

Nickel-based superalloys and near-equiatomic high-entropy alloys containing molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-solution alloys offer a huge design space to tune for optimal properties at slightly ...

Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries

10.1038/s41524-018-0064-0

2018-03-26

A passivation layer called the solid electrolyte interphase (SEI) is formed on electrode surfaces from decomposition products of electrolytes. The SEI allows Li+ transport and blocks electrons in order to prevent further electrolyte decomposition and ensure c...

Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials

10.1038/s41524-018-0071-1

2018-03-22

In the last decade the ns2 cations (e.g., Pb2+ and Sn2+)-based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified by for instance hybrid perovskite solar absorbers. These materials not only exhibit unprece...

Automated generation and ensemble-learned matching of X-ray absorption spectra

10.1038/s41524-018-0067-x

2018-03-20

X-ray absorption spectroscopy (XAS) is a widely used materials characterization technique to determine oxidation states, coordination environment, and other local atomic structure information. Analysis of XAS relies on comparison of measured spectra to reliab...

An effective method to screen sodium-based layered materials for sodium ion batteries

10.1038/s41524-018-0070-2

2018-03-20

Due to the high cost and insufficient resource of lithium, sodium-ion batteries are widely investigated for large-scale applications. Typically, insertion-type materials possess better cyclic stability than alloy-type and conversion-type ones. Therefore, in t...

Insight into point defects and impurities in titanium from first principles

10.1038/s41524-018-0068-9

2018-03-16

Titanium alloys find extensive use in the aerospace and biomedical industries due to a unique combination of strength, density, and corrosion resistance. Decades of mostly experimental research has led to a large body of knowledge of the processing-microstruc...