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Amorphous silicon hexaboride at high pressure
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2020)
We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB6) using a constant pressure first principles approach. a-SiB6 is found to undergo a gradual phase transformation ...
High pressure modifications in amorphous boron suboxide: An ab initio study
(ELSEVIER SCI LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND, 2020)
Using constant pressure ab initio calculations, we probe the high-pressure modifications in amorphous boron suboxide (B6O) consisting of glassy boron trioxide (B2O3) and boron (B) domains up to a theoretical pressure of ...
Amorphous silicon triboride: A first principles study
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)
Using ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. ...
Tetrahedral amorphous boron nitride: A hard material
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2020)
We generate a tetrahedrally coordinated amorphous boron nitride (BN) model by means of first principles molecular dynamics calculations and report its mechanical and electrical properties in detail. The amorphous configuration ...
Pressure-induced amorphization, mechanical and electronic properties of zeolitic imidazolate framework (ZIF-8)
(ELSEVIER SCIENCE SA, PO BOX 564, 1001 LAUSANNE, SWITZERLAND, 2020)
Ab initio molecular dynamics (AIMD) simulations are carried out to probe the high-pressure behavior of ZIF-8 over wide pressure-range. Under compression, the enormous distortions in the ZnN4 tetrahedral units lead to a ...
Stoichiometric amorphous boron carbide (BC)
(SPRINGER, ONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES, 2020)
In this work, a stoichiometric amorphous boron carbide (a-BC) network is constructed via an ab initio molecular dynamics approach. Its structural, electrical and mechanical features are reconnoitered in details and compared ...
Amorphous boron carbide from ab initio simulations
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)
An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed ...
Liquid and amorphous states of boron subarsenide
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2019)
Ab initio molecular dynamics simulations are executed to probe the short-range order and the electrical features of the liquid and amorphous boron subarsenide (B12As2). A drastic volume swelling of similar to 40% is witnessed ...
Pressure-Induced Amorphization of MOF-5: A First Principles Study
(WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY, 2018)
Amorphous metal-organic frameworks (MOFs) and the amorphization of crystalline MOFs under mechanical stimuli are attracting considerable interest in last few years. However, we still have limited knowledge on their atomic ...
Amorphous zirconia at high pressure
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2018)
We show, by means of ab initio calculations, that amorphous zirconia progressively transforms to a high-density amorphous phase with the application of pressure. The average coordination number of Zr and O atoms under ...
