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公开(公告)号：US20230260602A1
公开(公告)日：2023-08-17
申请号：US18138827
申请日：2023-04-25
发明人： Subramanian Sankaranarayanan , Troy David Loeffler , Henry Chan , Mathew J. Cherukara , Srilok Srinivasan
摘要： A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.
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公开(公告)号：US11651839B2
公开(公告)日：2023-05-16
申请号：US16807081
申请日：2020-03-02
发明人： Subramanian Sankaranarayanan , Troy David Loeffler , Henry Chan , Mathew J. Cherukara , Srilok Srinivasan
摘要： A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.
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公开(公告)号：US20210272658A1
公开(公告)日：2021-09-02
申请号：US16807081
申请日：2020-03-02
发明人： Subramanian Sankaranarayanan , Troy David Loeffler , Henry Chan , Mathew J. Cherukara , Srilok Srinivasan
摘要： A system can include one or more processors configured to access at least one parameter of a material, generate a plurality of structures of the material using the at least one parameter, determine a state of each structure of the plurality of structures using the at least one parameter, determine a difference between the state of each structure of the plurality of structures and a ground state value, evaluate a convergence condition responsive to determining the difference between the state of each structure of the plurality of structures and the ground state value, and output at least one structure of the plurality of structures responsive to the convergence condition being satisfied.
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公开(公告)号：US20200019656A1
公开(公告)日：2020-01-16
申请号：US16036039
申请日：2018-07-16
发明人： Badri Narayanan , Subramanian Sankaranarayanan , Anirudha V. Sumant , Mathew J. Cherukara , Diana Berman
摘要： A method for designing new materials for superlubricity comprises developing, on a computational system, a computational supercell comprising x unit cells of a base material, each unit cell comprising y atoms of the base material. The computational system replaces randomly chosen z atoms of the base material with an impurity atom of an impurity material to form a candidate material. The computational system determines volumetric strain of the candidate material. In response to the volumetric strain exceeding a predetermined threshold, the computational system determines that the candidate material has superlubricity. The computational system displays the candidate material to a user if the candidate material has superlubricity.
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公开(公告)号：US11663494B2
公开(公告)日：2023-05-30
申请号：US16704936
申请日：2019-12-05
发明人： Henry Chan , Mathew J. Cherukara , Badri Narayanan , Subramanian Sankaranarayanan , Stephen K. Gray , Troy David Loeffler
CPC分类号： G06N3/126 , G06F16/282
摘要： A method for optimizing objective functions can include selecting an objective function based at least on a hierarchy, applying parameters to the objective function to generate an output, responsive to the output not satisfying a tolerance condition, assigning a penalty to the set of parameters and evaluating a convergence condition using the set of parameters and the penalty, responsive to the output satisfying the tolerance condition, evaluating an additional objective function using the parameters in an order corresponding to the hierarchy or evaluating the convergence condition responsive to the selected objective function being a final objective function, modifying the set of parameters using a genetic algorithm responsive to the set of parameters not satisfying the convergence condition, and outputting the set of parameters responsive to the set of parameters satisfying the convergence condition.
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公开(公告)号：US11232241B2
公开(公告)日：2022-01-25
申请号：US16036039
申请日：2018-07-16
发明人： Badri Narayanan , Subramanian Sankaranarayanan , Anirudha V. Sumant , Mathew J. Cherukara , Diana Berman
IPC分类号： G06F30/20 , G06F9/451 , G06F30/28 , G06F30/25 , G06F111/10
摘要： A method for designing new materials for superlubricity comprises developing, on a computational system, a computational supercell comprising x unit cells of a base material, each unit cell comprising y atoms of the base material. The computational system replaces randomly chosen z atoms of the base material with an impurity atom of an impurity material to form a candidate material. The computational system determines volumetric strain of the candidate material. In response to the volumetric strain exceeding a predetermined threshold, the computational system determines that the candidate material has superlubricity. The computational system displays the candidate material to a user if the candidate material has superlubricity.
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公开(公告)号：US20210174215A1
公开(公告)日：2021-06-10
申请号：US16704936
申请日：2019-12-05
发明人： Henry Chan , Mathew J. Cherukara , Badri Narayanan , Subramanian Sankaranarayanan , Stephen K. Gray , Troy David Loeffler
摘要： A method for optimizing objective functions can include selecting an objective function based at least on a hierarchy, applying parameters to the objective function to generate an output, responsive to the output not satisfying a tolerance condition, assigning a penalty to the set of parameters and evaluating a convergence condition using the set of parameters and the penalty, responsive to the output satisfying the tolerance condition, evaluating an additional objective function using the parameters in an order corresponding to the hierarchy or evaluating the convergence condition responsive to the selected objective function being a final objective function, modifying the set of parameters using a genetic algorithm responsive to the set of parameters not satisfying the convergence condition, and outputting the set of parameters responsive to the set of parameters satisfying the convergence condition.
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